4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide

C24H33ClN4O4S — CID 170553528

About 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide

4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 170553528) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide
• PubChem CID: 170553528
• Molecular Formula: C24H33ClN4O4S
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide
• SMILES: COC1CC=C(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H33ClN4O4S/c1-15(24(2,3)4)26-23(30)22-21(28-34(31,32)19-13-9-17(25)10-14-19)20(27-29(22)5)16-7-11-18(33-6)12-8-16/h7,9-10,13-15,18,28H,8,11-12H2,1-6H3,(H,26,30)/t15-,18?/m0/s1
• InChIKey: JCBKSQZJSHFYBN-BUSXIPJBSA-N
• XLogP: 4.62
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide?

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide (CID 170553528) is 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide is COC1CC=C(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide?

The InChIKey is JCBKSQZJSHFYBN-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-15(24(2,3)4)26-23(30)22-21(28-34(31,32)19-13-9-17(25)10-14-19)20(27-29(22)5)16-7-11-18(33-6)12-8-16/h7,9-10,13-15,18,28H,8,11-12H2,1-6H3,(H,26,30)/t15-,18?/m0/s1.

What are the key properties of 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide?

4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 509.07 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexen-1-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170553528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).