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

C17H13ClF3N3O2S — CID 10112562

IUPAC4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13ClF3N3O2S/c1-10-8-11(18)2-7-14(10)15-9-16(17(19,20)21)23-24(15)12-3-5-13(6-4-12)27(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyYDXRQIWBPXHVAM-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.17
Rot. Bonds3

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

4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10112562) has the molecular formula C17H13ClF3N3O2S and a molecular weight of 415.82 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10112562
Molecular FormulaC17H13ClF3N3O2S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC Name4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13ClF3N3O2S/c1-10-8-11(18)2-7-14(10)15-9-16(17(19,20)21)23-24(15)12-3-5-13(6-4-12)27(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyYDXRQIWBPXHVAM-UHFFFAOYSA-N
XLogP4.17
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10112562) is 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1cc(Cl)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YDXRQIWBPXHVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S/c1-10-8-11(18)2-7-14(10)15-9-16(17(19,20)21)23-24(15)12-3-5-13(6-4-12)27(22,25)26/h2-9H,1H3,(H2,22,25,26).
What are the key properties of 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 415.82 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10112562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).