N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide

C25H27N5O2S2 — CID 90396967

IUPACN-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ncc([C@H]3C[C@@H]3NC3CCC(N)CC3)s2)c1
InChIInChI=1S/C25H27N5O2S2/c26-14-17-4-1-2-7-24(17)34(31,32)30-20-6-3-5-16(12-20)25-28-15-23(33-25)21-13-22(21)29-19-10-8-18(27)9-11-19/h1-7,12,15,18-19,21-22,29-30H,8-11,13,27H2/t18?,19?,21-,22-/m0/s1
InChIKeyYGALSGSYVHMATA-NZUHHQEFSA-N
MW493.66 g/mol
LogP4.20
Rot. Bonds7

About N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide

N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide (PubChem CID 90396967) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide
PubChem CID90396967
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ncc([C@H]3C[C@@H]3NC3CCC(N)CC3)s2)c1
InChIInChI=1S/C25H27N5O2S2/c26-14-17-4-1-2-7-24(17)34(31,32)30-20-6-3-5-16(12-20)25-28-15-23(33-25)21-13-22(21)29-19-10-8-18(27)9-11-19/h1-7,12,15,18-19,21-22,29-30H,8-11,13,27H2/t18?,19?,21-,22-/m0/s1
InChIKeyYGALSGSYVHMATA-NZUHHQEFSA-N
XLogP4.20
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide?
The IUPAC name of N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide (CID 90396967) is N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ncc([C@H]3C[C@@H]3NC3CCC(N)CC3)s2)c1.
What is the InChIKey of N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide?
The InChIKey is YGALSGSYVHMATA-NZUHHQEFSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c26-14-17-4-1-2-7-24(17)34(31,32)30-20-6-3-5-16(12-20)25-28-15-23(33-25)21-13-22(21)29-19-10-8-18(27)9-11-19/h1-7,12,15,18-19,21-22,29-30H,8-11,13,27H2/t18?,19?,21-,22-/m0/s1.
What are the key properties of N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide?
N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide has a molecular weight of 493.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1S,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]-1,3-thiazol-2-yl]phenyl]-2-cyanobenzenesulfonamide is sourced from PubChem (CID 90396967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).