2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

C16H11BrClF2N3O2S — CID 67662199

IUPAC2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)F)c(Br)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClF2N3O2S/c17-13-14(16(19)20)22-23(15(13)9-5-7-10(18)8-6-9)11-3-1-2-4-12(11)26(21,24)25/h1-8,16H,(H2,21,24,25)
InChIKeyNIBOZOJYOZVRSL-UHFFFAOYSA-N
MW462.70 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide

2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67662199) has the molecular formula C16H11BrClF2N3O2S and a molecular weight of 462.70 g/mol. Its IUPAC name is 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67662199
Molecular FormulaC16H11BrClF2N3O2S
Molecular Weight462.70 g/mol
Exact Mass460.94
IUPAC Name2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)F)c(Br)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClF2N3O2S/c17-13-14(16(19)20)22-23(15(13)9-5-7-10(18)8-6-9)11-3-1-2-4-12(11)26(21,24)25/h1-8,16H,(H2,21,24,25)
InChIKeyNIBOZOJYOZVRSL-UHFFFAOYSA-N
XLogP4.54
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67662199) is 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(C(F)F)c(Br)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is NIBOZOJYOZVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF2N3O2S/c17-13-14(16(19)20)22-23(15(13)9-5-7-10(18)8-6-9)11-3-1-2-4-12(11)26(21,24)25/h1-8,16H,(H2,21,24,25).
What are the key properties of 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 462.70 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67662199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).