3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide

C23H14ClF5N2O3S — CID 58229297

IUPAC3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H14ClF5N2O3S/c1-12-9-21(15-3-2-4-16(22(15)30-12)23(27,28)29)34-13-5-8-20(19(26)10-13)31-35(32,33)14-6-7-18(25)17(24)11-14/h2-11,31H,1H3
InChIKeyODJINKGTWIPYNK-UHFFFAOYSA-N
MW528.89 g/mol
LogP7.09
Rot. Bonds5

About 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 58229297) has the molecular formula C23H14ClF5N2O3S and a molecular weight of 528.89 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID58229297
Molecular FormulaC23H14ClF5N2O3S
Molecular Weight528.89 g/mol
Exact Mass528.03
IUPAC Name3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H14ClF5N2O3S/c1-12-9-21(15-3-2-4-16(22(15)30-12)23(27,28)29)34-13-5-8-20(19(26)10-13)31-35(32,33)14-6-7-18(25)17(24)11-14/h2-11,31H,1H3
InChIKeyODJINKGTWIPYNK-UHFFFAOYSA-N
XLogP7.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 58229297) is 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is ODJINKGTWIPYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF5N2O3S/c1-12-9-21(15-3-2-4-16(22(15)30-12)23(27,28)29)34-13-5-8-20(19(26)10-13)31-35(32,33)14-6-7-18(25)17(24)11-14/h2-11,31H,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 528.89 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 58229297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).