5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
PubChem CID: 449240
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| Compound Synonyms | CHEMBL1233654, IQP, 1ydr, SCHEMBL13186235, BDBM50366348, AKOS021010761, NS00072107, H7, Q27097224, 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q04759, P22612, P90584, P09217, O75116, Q15418, O15264, P53778, O96013, Q9P286, Q9NQU5, O15530, P11309, Q9P1W9, Q86V86, P17612, P31749, P31751, P17252, Q05513, Q15139, Q96SB4, P51812, P23443, Q95J97, P11799, P19784, O00141, Q15746, P00523, Q96GD4, Q9UQB9, Q8IWQ3, Q14012, Q8N5S9, Q96RR4, P78396, O14757, O96017, P48730, P41240, Q13627, Q92630, O43781, O00418, P27361, P28482, Q8TD08, P49841, Q13188, P51955, Q9HC98, Q8TDX7, Q16539, Q15759, Q9H2X6, Q9H422, O14920, P45983, P45984, P53779, P06240, P49137, Q16644, P27448, Q14680, Q02750, Q9BUB5, Q9HBH9, O75582, P53350, Q8IW41, Q16513 |
| Iupac Name | 5-[(2S)-2-methylpiperazin-1-yl]sulfonylisoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H17N3O2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDVFVCGFMNCYPV-NSHDSACASA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.022 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.064 |
| Compound Name | 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.104 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5334312000000003 |
| Inchi | InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1 |
| Smiles | C[C@H]1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all