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

C17H20N4O2S2 — CID 40780396

IUPACN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H20N4O2S2/c1-12-17(13(2)21(19-12)9-4-8-18)14-6-7-15(11-14)20-25(22,23)16-5-3-10-24-16/h3,5-7,10,14-15,20H,4,9,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyRSTOXBNIFXQTCH-HUUCEWRRSA-N
MW376.51 g/mol
LogP2.87
Rot. Bonds6

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

N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (PubChem CID 40780396) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
PubChem CID40780396
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H20N4O2S2/c1-12-17(13(2)21(19-12)9-4-8-18)14-6-7-15(11-14)20-25(22,23)16-5-3-10-24-16/h3,5-7,10,14-15,20H,4,9,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyRSTOXBNIFXQTCH-HUUCEWRRSA-N
XLogP2.87
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 26743408
N-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)thiophene-2-sulfonamide
CID 72718589
N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 25390024
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 40777611
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 25389072
1,3,5-trimethyl-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)-1H-pyrazole-4-sulfonamide
CID 71806266
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CID 71806417
1,3,5-trimethyl-N-(2-(thiophen-3-yl)benzyl)-1H-pyrazole-4-sulfonamide
CID 71809990
N-cyclopentyl-N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)thiophene-2-sulfonamide
CID 86266502
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22771349
N-cyclopentyl-4-(1-propyl-1H-pyrazol-5-yl)thiophene-2-sulfonamide
CID 53131047
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CID 122161689

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]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (CID 40780396) is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The InChIKey is RSTOXBNIFXQTCH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-12-17(13(2)21(19-12)9-4-8-18)14-6-7-15(11-14)20-25(22,23)16-5-3-10-24-16/h3,5-7,10,14-15,20H,4,9,11H2,1-2H3/t14-,15-/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]thiophene-2-sulfonamide?
N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide has a molecular weight of 376.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]thiophene-2-sulfonamide is sourced from PubChem (CID 40780396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).