4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C22H14Cl2F3N3O2S — CID 10414044

IUPAC4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C22H14Cl2F3N3O2S/c23-18-3-1-2-17(21(18)24)13-4-6-14(7-5-13)19-12-20(22(25,26)27)29-30(19)15-8-10-16(11-9-15)33(28,31)32/h1-12H,(H2,28,31,32)
InChIKeyBTNCDKSXLMHSQU-UHFFFAOYSA-N
MW512.34 g/mol
LogP6.18
Rot. Bonds4

About 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10414044) has the molecular formula C22H14Cl2F3N3O2S and a molecular weight of 512.34 g/mol. Its IUPAC name is 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10414044
Molecular FormulaC22H14Cl2F3N3O2S
Molecular Weight512.34 g/mol
Exact Mass511.01
IUPAC Name4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C22H14Cl2F3N3O2S/c23-18-3-1-2-17(21(18)24)13-4-6-14(7-5-13)19-12-20(22(25,26)27)29-30(19)15-8-10-16(11-9-15)33(28,31)32/h1-12H,(H2,28,31,32)
InChIKeyBTNCDKSXLMHSQU-UHFFFAOYSA-N
XLogP6.18
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.34
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10414044) is 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(Cl)c3Cl)cc2)cc1.
What is the InChIKey of 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is BTNCDKSXLMHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O2S/c23-18-3-1-2-17(21(18)24)13-4-6-14(7-5-13)19-12-20(22(25,26)27)29-30(19)15-8-10-16(11-9-15)33(28,31)32/h1-12H,(H2,28,31,32).
What are the key properties of 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 512.34 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,3-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10414044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).