4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide

C24H17BrF4N2O6S — CID 58229399

IUPAC4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Br)cc4OC(F)(F)F)c(F)c3)c2cc1OC
InChIInChI=1S/C24H17BrF4N2O6S/c1-34-20-11-15-18(12-21(20)35-2)30-8-7-19(15)36-14-4-5-17(16(26)10-14)31-38(32,33)23-6-3-13(25)9-22(23)37-24(27,28)29/h3-12,31H,1-2H3
InChIKeyFWCBBMHMWKUGJO-UHFFFAOYSA-N
MW617.37 g/mol
LogP6.65
Rot. Bonds8

About 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 58229399) has the molecular formula C24H17BrF4N2O6S and a molecular weight of 617.37 g/mol. Its IUPAC name is 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID58229399
Molecular FormulaC24H17BrF4N2O6S
Molecular Weight617.37 g/mol
Exact Mass615.99
IUPAC Name4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Br)cc4OC(F)(F)F)c(F)c3)c2cc1OC
InChIInChI=1S/C24H17BrF4N2O6S/c1-34-20-11-15-18(12-21(20)35-2)30-8-7-19(15)36-14-4-5-17(16(26)10-14)31-38(32,33)23-6-3-13(25)9-22(23)37-24(27,28)29/h3-12,31H,1-2H3
InChIKeyFWCBBMHMWKUGJO-UHFFFAOYSA-N
XLogP6.65
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.37
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2,2-difluoroacetamide
CID 175247036
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-5-phenylthiophene-2-sulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 159317839
(E)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-methoxybut-1-ene-1-sulfonamide
CID 143878405
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855771
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 23118601
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-[4-(trifluoromethoxy)phenyl]methanone
CID 22132745
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 11387053
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
CID 22935461

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 58229399) is 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Br)cc4OC(F)(F)F)c(F)c3)c2cc1OC.
What is the InChIKey of 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FWCBBMHMWKUGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF4N2O6S/c1-34-20-11-15-18(12-21(20)35-2)30-8-7-19(15)36-14-4-5-17(16(26)10-14)31-38(32,33)23-6-3-13(25)9-22(23)37-24(27,28)29/h3-12,31H,1-2H3.
What are the key properties of 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 617.37 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 58229399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).