4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C22H13F5N2O2S2 — CID 121149546

IUPAC4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H13F5N2O2S2/c23-17-7-3-1-5-14(17)21-28-20(12-32-21)15-6-2-4-8-19(15)29-33(30,31)13-9-10-18(24)16(11-13)22(25,26)27/h1-12,29H
InChIKeyGRTIGOQXNLAASP-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.57
Rot. Bonds5

About 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 121149546) has the molecular formula C22H13F5N2O2S2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID121149546
Molecular FormulaC22H13F5N2O2S2
Molecular Weight496.48 g/mol
Exact Mass496.03
IUPAC Name4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H13F5N2O2S2/c23-17-7-3-1-5-14(17)21-28-20(12-32-21)15-6-2-4-8-19(15)29-33(30,31)13-9-10-18(24)16(11-13)22(25,26)27/h1-12,29H
InChIKeyGRTIGOQXNLAASP-UHFFFAOYSA-N
XLogP6.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 121149546) is 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GRTIGOQXNLAASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O2S2/c23-17-7-3-1-5-14(17)21-28-20(12-32-21)15-6-2-4-8-19(15)29-33(30,31)13-9-10-18(24)16(11-13)22(25,26)27/h1-12,29H.
What are the key properties of 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 496.48 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121149546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).