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

C22H32N4O4S — CID 57390868

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOC2)cc1
InChIInChI=1S/C22H32N4O4S/c1-14-7-9-18(10-8-14)31(28,29)25-20-19(21(27)23-16(3)22(4,5)6)15(2)24-26(20)17-11-12-30-13-17/h7-10,16-17,25H,11-13H2,1-6H3,(H,23,27)/t16-,17?/m0/s1
InChIKeyWAWWEYNGBNBIMY-BHWOMJMDSA-N
MW448.59 g/mol
LogP3.43
Rot. Bonds6

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

N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide (PubChem CID 57390868) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide
PubChem CID57390868
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOC2)cc1
InChIInChI=1S/C22H32N4O4S/c1-14-7-9-18(10-8-14)31(28,29)25-20-19(21(27)23-16(3)22(4,5)6)15(2)24-26(20)17-11-12-30-13-17/h7-10,16-17,25H,11-13H2,1-6H3,(H,23,27)/t16-,17?/m0/s1
InChIKeyWAWWEYNGBNBIMY-BHWOMJMDSA-N
XLogP3.43
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.43
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]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide (CID 57390868) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOC2)cc1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is WAWWEYNGBNBIMY-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-14-7-9-18(10-8-14)31(28,29)25-20-19(21(27)23-16(3)22(4,5)6)15(2)24-26(20)17-11-12-30-13-17/h7-10,16-17,25H,11-13H2,1-6H3,(H,23,27)/t16-,17?/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 3.43, 6 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]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(oxolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 57390868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).