N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

C19H16ClF2N3O2S — CID 67646473

IUPACN-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)F
InChIInChI=1S/C19H16ClF2N3O2S/c1-2-12-25-17(18(21)22)16(13-8-10-14(20)11-9-13)19(23-25)24-28(26,27)15-6-4-3-5-7-15/h2-11,18H,1,12H2,(H,23,24)
InChIKeyGHIMQLSNSKWASB-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.13
Rot. Bonds7

About N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 67646473) has the molecular formula C19H16ClF2N3O2S and a molecular weight of 423.87 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID67646473
Molecular FormulaC19H16ClF2N3O2S
Molecular Weight423.87 g/mol
Exact Mass423.06
IUPAC NameN-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)F
InChIInChI=1S/C19H16ClF2N3O2S/c1-2-12-25-17(18(21)22)16(13-8-10-14(20)11-9-13)19(23-25)24-28(26,27)15-6-4-3-5-7-15/h2-11,18H,1,12H2,(H,23,24)
InChIKeyGHIMQLSNSKWASB-UHFFFAOYSA-N
XLogP5.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.13
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

N-[2-(4-chlorophenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5123202
N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]-4-methylbenzenesulfonamide
CID 2813989
3-chloro-4-methyl-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815268
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
4-(4-Chloro-2-fluorobenzylidene)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580704
3-(4-Chlorophenyl)-1-(3,4-difluorophenyl)sulfonylpyrazol-5-amine
CID 2738835
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-4-fluorobenzenesulfonamide
CID 2813992
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
CID 17505104
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 17506775

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (CID 67646473) is N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is C=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)F.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is GHIMQLSNSKWASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2S/c1-2-12-25-17(18(21)22)16(13-8-10-14(20)11-9-13)19(23-25)24-28(26,27)15-6-4-3-5-7-15/h2-11,18H,1,12H2,(H,23,24).
What are the key properties of N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 423.87 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-(difluoromethyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).