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

C16H11ClF3N3O2S — CID 10222707

IUPAC4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-13-4-2-1-3-12(13)14-9-15(16(18,19)20)22-23(14)10-5-7-11(8-6-10)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKeyCOJVSUCMGPNJHG-UHFFFAOYSA-N
MW401.80 g/mol
LogP3.86
Rot. Bonds3

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

4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10222707) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10222707
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-13-4-2-1-3-12(13)14-9-15(16(18,19)20)22-23(14)10-5-7-11(8-6-10)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKeyCOJVSUCMGPNJHG-UHFFFAOYSA-N
XLogP3.86
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10222707) is 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is COJVSUCMGPNJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-13-4-2-1-3-12(13)14-9-15(16(18,19)20)22-23(14)10-5-7-11(8-6-10)26(21,24)25/h1-9H,(H2,21,24,25).
What are the key properties of 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 401.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10222707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).