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

C23H22F3N3O2S — CID 40777672

IUPACN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H22F3N3O2S/c1-15-22(16(2)29(27-15)20-12-9-18(10-13-20)23(24,25)26)17-8-11-19(14-17)28-32(30,31)21-6-4-3-5-7-21/h3-13,17,19,28H,14H2,1-2H3/t17-,19-/m1/s1
InChIKeyJLDGBGJWMUFFPE-IEBWSBKVSA-N
MW461.51 g/mol
LogP4.90
Rot. Bonds5

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

N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide (PubChem CID 40777672) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 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]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
PubChem CID40777672
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H22F3N3O2S/c1-15-22(16(2)29(27-15)20-12-9-18(10-13-20)23(24,25)26)17-8-11-19(14-17)28-32(30,31)21-6-4-3-5-7-21/h3-13,17,19,28H,14H2,1-2H3/t17-,19-/m1/s1
InChIKeyJLDGBGJWMUFFPE-IEBWSBKVSA-N
XLogP4.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Celecoxib
CID 2662
Mavacoxib
CID 9843089
2,5-Dimethylcelecoxib
CID 11545682
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
2-Methyl-Celecoxib
CID 10069246

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]benzenesulfonamide?
The IUPAC name of N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide (CID 40777672) is N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide.
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]benzenesulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)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]benzenesulfonamide?
The InChIKey is JLDGBGJWMUFFPE-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-15-22(16(2)29(27-15)20-12-9-18(10-13-20)23(24,25)26)17-8-11-19(14-17)28-32(30,31)21-6-4-3-5-7-21/h3-13,17,19,28H,14H2,1-2H3/t17-,19-/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]benzenesulfonamide?
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide has a molecular weight of 461.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzenesulfonamide is sourced from PubChem (CID 40777672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).