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

C20H13ClF3N3O2S2 — CID 22316835

IUPAC4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)s3)cc2)cc1
InChIInChI=1S/C20H13ClF3N3O2S2/c21-19-10-9-17(30-19)13-3-1-12(2-4-13)16-11-18(20(22,23)24)26-27(16)14-5-7-15(8-6-14)31(25,28)29/h1-11H,(H2,25,28,29)
InChIKeyPIBUEDCQXXBXDJ-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.59
Rot. Bonds4

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

4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22316835) has the molecular formula C20H13ClF3N3O2S2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22316835
Molecular FormulaC20H13ClF3N3O2S2
Molecular Weight483.92 g/mol
Exact Mass483.01
IUPAC Name4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)s3)cc2)cc1
InChIInChI=1S/C20H13ClF3N3O2S2/c21-19-10-9-17(30-19)13-3-1-12(2-4-13)16-11-18(20(22,23)24)26-27(16)14-5-7-15(8-6-14)31(25,28)29/h1-11H,(H2,25,28,29)
InChIKeyPIBUEDCQXXBXDJ-UHFFFAOYSA-N
XLogP5.59
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]benzenesulfonamide;ethane
CID 142913120
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70099025
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 22316835) is 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)s3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PIBUEDCQXXBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2S2/c21-19-10-9-17(30-19)13-3-1-12(2-4-13)16-11-18(20(22,23)24)26-27(16)14-5-7-15(8-6-14)31(25,28)29/h1-11H,(H2,25,28,29).
What are the key properties of 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 483.92 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22316835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).