N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

C26H38N4O3S — CID 170648380

About N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (PubChem CID 170648380) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
• PubChem CID: 170648380
• Molecular Formula: C26H38N4O3S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.27
• IUPAC Name: N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2c(C3=CCC(C)(C)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1
• InChI: InChI=1S/C26H38N4O3S/c1-17-9-11-20(12-10-17)34(32,33)29-22-21(19-13-15-26(6,7)16-14-19)28-30(8)23(22)24(31)27-18(2)25(3,4)5/h9-13,18,29H,14-16H2,1-8H3,(H,27,31)/t18-/m0/s1
• InChIKey: HNGSJKIZTZNDJU-SFHVURJKSA-N
• XLogP: 5.29
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide (CID 170648380) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C3=CCC(C)(C)CC3)nn(C)c2C(=O)N[C@@H](C)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?

The InChIKey is HNGSJKIZTZNDJU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-17-9-11-20(12-10-17)34(32,33)29-22-21(19-13-15-26(6,7)16-14-19)28-30(8)23(22)24(31)27-18(2)25(3,4)5/h9-13,18,29H,14-16H2,1-8H3,(H,27,31)/t18-/m0/s1.

What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide?

N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4,4-dimethylcyclohexen-1-yl)-1-methyl-4-[(4-methylphenyl)sulfonylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 170648380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).