N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide

C25H16F4N2O3S2 — CID 58229256

IUPACN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc4ccccc4s3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H16F4N2O3S2/c1-14-11-21(17-6-4-7-18(24(17)30-14)25(27,28)29)34-16-9-10-20(19(26)13-16)31-36(32,33)23-12-15-5-2-3-8-22(15)35-23/h2-13,31H,1H3
InChIKeyAKHKNQWWPKCXRE-UHFFFAOYSA-N
MW532.54 g/mol
LogP7.51
Rot. Bonds5

About N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide

N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 58229256) has the molecular formula C25H16F4N2O3S2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide
PubChem CID58229256
Molecular FormulaC25H16F4N2O3S2
Molecular Weight532.54 g/mol
Exact Mass532.05
IUPAC NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc4ccccc4s3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H16F4N2O3S2/c1-14-11-21(17-6-4-7-18(24(17)30-14)25(27,28)29)34-16-9-10-20(19(26)13-16)31-36(32,33)23-12-15-5-2-3-8-22(15)35-23/h2-13,31H,1H3
InChIKeyAKHKNQWWPKCXRE-UHFFFAOYSA-N
XLogP7.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 57.51
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]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide (CID 58229256) is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3cc4ccccc4s3)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]-1-benzothiophene-2-sulfonamide?
The InChIKey is AKHKNQWWPKCXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O3S2/c1-14-11-21(17-6-4-7-18(24(17)30-14)25(27,28)29)34-16-9-10-20(19(26)13-16)31-36(32,33)23-12-15-5-2-3-8-22(15)35-23/h2-13,31H,1H3.
What are the key properties of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide?
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 532.54 g/mol, XLogP of 7.51, 5 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]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58229256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).