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

C20H20FN3O2S2 — CID 26743408

IUPACN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H20FN3O2S2/c1-13-20(14(2)24(22-13)18-9-6-16(21)7-10-18)15-5-8-17(12-15)23-28(25,26)19-4-3-11-27-19/h3-11,15,17,23H,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyHVMVZINNZHCXQS-NVXWUHKLSA-N
MW417.53 g/mol
LogP4.08
Rot. Bonds5

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

N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (PubChem CID 26743408) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
PubChem CID26743408
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC NameN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H20FN3O2S2/c1-13-20(14(2)24(22-13)18-9-6-16(21)7-10-18)15-5-8-17(12-15)23-28(25,26)19-4-3-11-27-19/h3-11,15,17,23H,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyHVMVZINNZHCXQS-NVXWUHKLSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.08
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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (CID 26743408) is N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The InChIKey is HVMVZINNZHCXQS-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-13-20(14(2)24(22-13)18-9-6-16(21)7-10-18)15-5-8-17(12-15)23-28(25,26)19-4-3-11-27-19/h3-11,15,17,23H,12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide has a molecular weight of 417.53 g/mol, XLogP of 4.08, 5 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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 26743408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).