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

C22H16F3N3O3S2 — CID 22316651

IUPAC4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)s1
InChIInChI=1S/C22H16F3N3O3S2/c1-13(29)19-10-11-20(32-19)15-4-2-14(3-5-15)18-12-21(22(23,24)25)27-28(18)16-6-8-17(9-7-16)33(26,30)31/h2-12H,1H3,(H2,26,30,31)
InChIKeySTKRGTDBVCXIPT-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.14
Rot. Bonds5

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

4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22316651) has the molecular formula C22H16F3N3O3S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22316651
Molecular FormulaC22H16F3N3O3S2
Molecular Weight491.52 g/mol
Exact Mass491.06
IUPAC Name4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)s1
InChIInChI=1S/C22H16F3N3O3S2/c1-13(29)19-10-11-20(32-19)15-4-2-14(3-5-15)18-12-21(22(23,24)25)27-28(18)16-6-8-17(9-7-16)33(26,30)31/h2-12H,1H3,(H2,26,30,31)
InChIKeySTKRGTDBVCXIPT-UHFFFAOYSA-N
XLogP5.14
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 22316651) is 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC(=O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)s1.
What is the InChIKey of 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is STKRGTDBVCXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S2/c1-13(29)19-10-11-20(32-19)15-4-2-14(3-5-15)18-12-21(22(23,24)25)27-28(18)16-6-8-17(9-7-16)33(26,30)31/h2-12H,1H3,(H2,26,30,31).
What are the key properties of 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 491.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(5-acetylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22316651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).