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

C27H40N4O4S — CID 170670681

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

4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide (PubChem CID 170670681) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
• PubChem CID: 170670681
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide
• SMILES: COC1CCC(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C3CC3)cc2)CC1
• InChI: InChI=1S/C27H40N4O4S/c1-17(27(2,3)4)28-26(32)25-24(23(29-31(25)5)20-9-13-21(35-6)14-10-20)30-36(33,34)22-15-11-19(12-16-22)18-7-8-18/h11-12,15-18,20-21,30H,7-10,13-14H2,1-6H3,(H,28,32)/t17-,20?,21?/m0/s1
• InChIKey: ZKCMCSIZHYGSHC-RPCJCACASA-N
• XLogP: 4.94
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide (CID 170670681) is 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide is COC1CCC(c2nn(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C3CC3)cc2)CC1.

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

The InChIKey is ZKCMCSIZHYGSHC-RPCJCACASA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-17(27(2,3)4)28-26(32)25-24(23(29-31(25)5)20-9-13-21(35-6)14-10-20)30-36(33,34)22-15-11-19(12-16-22)18-7-8-18/h11-12,15-18,20-21,30H,7-10,13-14H2,1-6H3,(H,28,32)/t17-,20?,21?/m0/s1.

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

4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclopropylphenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-methoxycyclohexyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170670681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).