3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C24H25ClN6O3S — CID 91819676

About 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 91819676) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
• PubChem CID: 91819676
• Molecular Formula: C24H25ClN6O3S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.14
• IUPAC Name: 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
• SMILES: N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)n1
• InChI: InChI=1S/C24H25ClN6O3S/c25-21-7-3-1-6-17(21)14-28-35(33,34)19-11-9-18(10-12-19)29-24-20(23(27)32)15-31(30-24)22-8-4-2-5-16(22)13-26/h1,3,6-7,9-12,15-16,22,28H,2,4-5,8,14H2,(H2,27,32)(H,29,30)/t16-,22+/m1/s1
• InChIKey: WJKCMNJLBQPIAY-ZHRRBRCNSA-N
• XLogP: 4.11
• TPSA: 142.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?

The IUPAC name of 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 91819676) is 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?

The canonical SMILES for 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)n1.

What is the InChIKey of 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?

The InChIKey is WJKCMNJLBQPIAY-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c25-21-7-3-1-6-17(21)14-28-35(33,34)19-11-9-18(10-12-19)29-24-20(23(27)32)15-31(30-24)22-8-4-2-5-16(22)13-26/h1,3,6-7,9-12,15-16,22,28H,2,4-5,8,14H2,(H2,27,32)(H,29,30)/t16-,22+/m1/s1.

What are the key properties of 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?

3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91819676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).