N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide

C25H16F4N2O3S2 — CID 58229293

IUPACN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3csc4ccccc34)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H16F4N2O3S2/c1-14-11-21(16-6-4-7-18(24(16)30-14)25(27,28)29)34-15-9-10-20(19(26)12-15)31-36(32,33)23-13-35-22-8-3-2-5-17(22)23/h2-13,31H,1H3
InChIKeyXCSVZUUAPJASLH-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-3-sulfonamide

N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide (PubChem CID 58229293) 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-3-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide
PubChem CID58229293
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-3-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3csc4ccccc34)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H16F4N2O3S2/c1-14-11-21(16-6-4-7-18(24(16)30-14)25(27,28)29)34-15-9-10-20(19(26)12-15)31-36(32,33)23-13-35-22-8-3-2-5-17(22)23/h2-13,31H,1H3
InChIKeyXCSVZUUAPJASLH-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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Related Compounds

CID 58229256
CID 58229256
CID 58229275
CID 58229275
CID 58229287
CID 58229287
CID 58229297
CID 58229297
CID 58229305
CID 58229305
CID 58229320
CID 58229320
CID 58229321
CID 58229321
CID 58229322
CID 58229322
CID 58229326
CID 58229326
CID 58229340
CID 58229340
CID 58229349
CID 58229349
CID 58229353
CID 58229353

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide (CID 58229293) is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-sulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3csc4ccccc34)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-3-sulfonamide?
The InChIKey is XCSVZUUAPJASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O3S2/c1-14-11-21(16-6-4-7-18(24(16)30-14)25(27,28)29)34-15-9-10-20(19(26)12-15)31-36(32,33)23-13-35-22-8-3-2-5-17(22)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-3-sulfonamide?
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-benzothiophene-3-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-3-sulfonamide is sourced from PubChem (CID 58229293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).