4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

C31H35Cl2N7O4S — CID 122459196

About 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122459196) has the molecular formula C31H35Cl2N7O4S and a molecular weight of 672.64 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122459196
• Molecular Formula: C31H35Cl2N7O4S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 671.18
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)CC1
• InChI: InChI=1S/C31H34ClN7O4S.ClH/c32-31-37-28(38-39-31)23-9-13-25(14-10-23)35-30(41)27(36-29(40)24-7-3-20(18-33)4-8-24)17-19-1-5-21(6-2-19)22-11-15-26(16-12-22)44(34,42)43;/h1-2,5-6,9-16,20,24,27H,3-4,7-8,17-18,33H2,(H,35,41)(H,36,40)(H2,34,42,43)(H,37,38,39);1H/t20?,24?,27-;/m0./s1
• InChIKey: GXKBZSPOHTXSGL-ZIOACBCCSA-N
• XLogP: 4.29
• TPSA: 185.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (CID 122459196) is 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is GXKBZSPOHTXSGL-ZIOACBCCSA-N. The full InChI is InChI=1S/C31H34ClN7O4S.ClH/c32-31-37-28(38-39-31)23-9-13-25(14-10-23)35-30(41)27(36-29(40)24-7-3-20(18-33)4-8-24)17-19-1-5-21(6-2-19)22-11-15-26(16-12-22)44(34,42)43;/h1-2,5-6,9-16,20,24,27H,3-4,7-8,17-18,33H2,(H,35,41)(H,36,40)(H2,34,42,43)(H,37,38,39);1H/t20?,24?,27-;/m0./s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?

4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 672.64 g/mol, XLogP of 4.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-1-oxo-3-[4-(4-sulfamoylphenyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122459196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).