N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide

C19H22N4O2S — CID 25390024

IUPACN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H22N4O2S/c1-14-19(15(2)23(21-14)12-6-11-20)16-9-10-17(13-16)22-26(24,25)18-7-4-3-5-8-18/h3-5,7-10,16-17,22H,6,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyYXUUEAIWUXOYMJ-IAGOWNOFSA-N
MW370.48 g/mol
LogP2.80
Rot. Bonds6

About N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide

N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide (PubChem CID 25390024) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
PubChem CID25390024
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H22N4O2S/c1-14-19(15(2)23(21-14)12-6-11-20)16-9-10-17(13-16)22-26(24,25)18-7-4-3-5-8-18/h3-5,7-10,16-17,22H,6,12-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyYXUUEAIWUXOYMJ-IAGOWNOFSA-N
XLogP2.80
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide (CID 25390024) is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide is Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide?
The InChIKey is YXUUEAIWUXOYMJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-14-19(15(2)23(21-14)12-6-11-20)16-9-10-17(13-16)22-26(24,25)18-7-4-3-5-8-18/h3-5,7-10,16-17,22H,6,12-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide?
N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide has a molecular weight of 370.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide is sourced from PubChem (CID 25390024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).