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

C29H20F4N2O4S — CID 58229349

IUPACN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cccc(Oc4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O4S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)39-21-13-14-26(25(30)17-21)35-40(36,37)22-10-5-9-20(16-22)38-19-7-3-2-4-8-19/h2-17,35H,1H3
InChIKeyXMVAJGBZEWGNER-UHFFFAOYSA-N
MW568.55 g/mol
LogP8.09
Rot. Bonds7

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

N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide (PubChem CID 58229349) has the molecular formula C29H20F4N2O4S and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide
PubChem CID58229349
Molecular FormulaC29H20F4N2O4S
Molecular Weight568.55 g/mol
Exact Mass568.11
IUPAC NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cccc(Oc4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O4S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)39-21-13-14-26(25(30)17-21)35-40(36,37)22-10-5-9-20(16-22)38-19-7-3-2-4-8-19/h2-17,35H,1H3
InChIKeyXMVAJGBZEWGNER-UHFFFAOYSA-N
XLogP8.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide (CID 58229349) is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3cccc(Oc4ccccc4)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide?
The InChIKey is XMVAJGBZEWGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N2O4S/c1-18-15-27(23-11-6-12-24(28(23)34-18)29(31,32)33)39-21-13-14-26(25(30)17-21)35-40(36,37)22-10-5-9-20(16-22)38-19-7-3-2-4-8-19/h2-17,35H,1H3.
What are the key properties of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide?
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide has a molecular weight of 568.55 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-3-phenoxybenzenesulfonamide is sourced from PubChem (CID 58229349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).