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

C25H38N4O4S — CID 56949822

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
SMILESCOC1CCC(n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19?,20?/m0/s1
InChIKeyNDFKHRWYNVKHBS-HDYDNRTBSA-N
MW490.67 g/mol
LogP4.60
Rot. Bonds7

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

N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide (PubChem CID 56949822) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
PubChem CID56949822
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
SMILESCOC1CCC(n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19?,20?/m0/s1
InChIKeyNDFKHRWYNVKHBS-HDYDNRTBSA-N
XLogP4.60
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide (CID 56949822) is N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide is COC1CCC(n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The InChIKey is NDFKHRWYNVKHBS-HDYDNRTBSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-16-8-14-21(15-9-16)34(31,32)28-23-22(24(30)26-18(3)25(4,5)6)17(2)27-29(23)19-10-12-20(33-7)13-11-19/h8-9,14-15,18-20,28H,10-13H2,1-7H3,(H,26,30)/t18-,19?,20?/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-methoxycyclohexyl)-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide is sourced from PubChem (CID 56949822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).