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

C21H23N3O2S2 — CID 40777611

IUPACN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H23N3O2S2/c1-15-21(16(2)24(22-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-28(25,26)20-9-6-12-27-20/h3-12,18-19,23H,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyXYBPMFZJVGWZQP-RTBURBONSA-N
MW413.57 g/mol
LogP4.00
Rot. Bonds6

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

N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide (PubChem CID 40777611) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide
PubChem CID40777611
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H23N3O2S2/c1-15-21(16(2)24(22-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-28(25,26)20-9-6-12-27-20/h3-12,18-19,23H,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyXYBPMFZJVGWZQP-RTBURBONSA-N
XLogP4.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.00
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-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide (CID 40777611) is N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide is Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The InChIKey is XYBPMFZJVGWZQP-RTBURBONSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-15-21(16(2)24(22-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-28(25,26)20-9-6-12-27-20/h3-12,18-19,23H,13-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide has a molecular weight of 413.57 g/mol, XLogP of 4.00, 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-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 40777611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).