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

C24H17F5N2O4S — CID 58229305

IUPAC3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)nc4c(C(F)(F)F)cccc34)c(F)c2)cc1F
InChIInChI=1S/C24H17F5N2O4S/c1-13-10-22(16-4-3-5-17(23(16)30-13)24(27,28)29)35-21-8-6-14(11-18(21)25)31-36(32,33)15-7-9-20(34-2)19(26)12-15/h3-12,31H,1-2H3
InChIKeyBIOLYGUGLIHXQV-UHFFFAOYSA-N
MW524.47 g/mol
LogP6.44
Rot. Bonds6

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

3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide (PubChem CID 58229305) has the molecular formula C24H17F5N2O4S and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
PubChem CID58229305
Molecular FormulaC24H17F5N2O4S
Molecular Weight524.47 g/mol
Exact Mass524.08
IUPAC Name3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)nc4c(C(F)(F)F)cccc34)c(F)c2)cc1F
InChIInChI=1S/C24H17F5N2O4S/c1-13-10-22(16-4-3-5-17(23(16)30-13)24(27,28)29)35-21-8-6-14(11-18(21)25)31-36(32,33)15-7-9-20(34-2)19(26)12-15/h3-12,31H,1-2H3
InChIKeyBIOLYGUGLIHXQV-UHFFFAOYSA-N
XLogP6.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide (CID 58229305) is 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)nc4c(C(F)(F)F)cccc34)c(F)c2)cc1F.
What is the InChIKey of 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide?
The InChIKey is BIOLYGUGLIHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O4S/c1-13-10-22(16-4-3-5-17(23(16)30-13)24(27,28)29)35-21-8-6-14(11-18(21)25)31-36(32,33)15-7-9-20(34-2)19(26)12-15/h3-12,31H,1-2H3.
What are the key properties of 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide?
3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide has a molecular weight of 524.47 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 58229305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).