1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide

C18H22N4O2S — CID 97353102

IUPAC1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide
SMILESC[C@H]1CCC[C@@](C#N)(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C18H22N4O2S/c1-15-6-5-9-18(10-15,14-19)21-25(23,24)17-11-20-22(13-17)12-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,21H,5-6,9-10,12H2,1H3/t15-,18+/m0/s1
InChIKeyUOTHHFFJLPENPT-MAUKXSAKSA-N
MW358.47 g/mol
LogP2.68
Rot. Bonds5

About 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide

1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide (PubChem CID 97353102) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide
PubChem CID97353102
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide
SMILESC[C@H]1CCC[C@@](C#N)(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C18H22N4O2S/c1-15-6-5-9-18(10-15,14-19)21-25(23,24)17-11-20-22(13-17)12-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,21H,5-6,9-10,12H2,1H3/t15-,18+/m0/s1
InChIKeyUOTHHFFJLPENPT-MAUKXSAKSA-N
XLogP2.68
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide (CID 97353102) is 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide is C[C@H]1CCC[C@@](C#N)(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)C1.
What is the InChIKey of 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide?
The InChIKey is UOTHHFFJLPENPT-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-15-6-5-9-18(10-15,14-19)21-25(23,24)17-11-20-22(13-17)12-16-7-3-2-4-8-16/h2-4,7-8,11,13,15,21H,5-6,9-10,12H2,1H3/t15-,18+/m0/s1.
What are the key properties of 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide?
1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide has a molecular weight of 358.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 97353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).