N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide

C21H20F3N3O2S2 — CID 40777671

IUPACN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H20F3N3O2S2/c1-13-20(14(2)27(25-13)18-9-6-16(7-10-18)21(22,23)24)15-5-8-17(12-15)26-31(28,29)19-4-3-11-30-19/h3-11,15,17,26H,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyPLHWSRIZCLCMOL-NVXWUHKLSA-N
MW467.54 g/mol
LogP4.96
Rot. Bonds5

About N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide

N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (PubChem CID 40777671) has the molecular formula C21H20F3N3O2S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
PubChem CID40777671
Molecular FormulaC21H20F3N3O2S2
Molecular Weight467.54 g/mol
Exact Mass467.09
IUPAC NameN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H20F3N3O2S2/c1-13-20(14(2)27(25-13)18-9-6-16(7-10-18)21(22,23)24)15-5-8-17(12-15)26-31(28,29)19-4-3-11-30-19/h3-11,15,17,26H,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyPLHWSRIZCLCMOL-NVXWUHKLSA-N
XLogP4.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 11200695
5-chloro-N-[(1S)-2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 45481681
5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide
CID 11156102
N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 26743408
3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenesulfonamide
CID 24816641
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 40777672
5-chloro-N-[(1R)-2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 45481677
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727534
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3-methylsulfonylpropane-1-sulfonamide
CID 72101162
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 40777611
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 40780452
N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 2799878

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (CID 40777671) is N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is Cc1nn(-c2ccc(C(F)(F)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-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The InChIKey is PLHWSRIZCLCMOL-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H20F3N3O2S2/c1-13-20(14(2)27(25-13)18-9-6-16(7-10-18)21(22,23)24)15-5-8-17(12-15)26-31(28,29)19-4-3-11-30-19/h3-11,15,17,26H,12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide has a molecular weight of 467.54 g/mol, XLogP of 4.96, 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-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 40777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).