3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C20H12BrClF4N2O4S — CID 11699761

IUPAC3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H12BrClF4N2O4S/c1-32-16-4-2-3-14(23)17(16)19(29)18-15(7-10(22)9-27-18)28-33(30,31)11-5-6-12(13(21)8-11)20(24,25)26/h2-9,28H,1H3
InChIKeyVYURZCUAKUBHHI-UHFFFAOYSA-N
MW567.74 g/mol
LogP5.70
Rot. Bonds6

About 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11699761) has the molecular formula C20H12BrClF4N2O4S and a molecular weight of 567.74 g/mol. Its IUPAC name is 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11699761
Molecular FormulaC20H12BrClF4N2O4S
Molecular Weight567.74 g/mol
Exact Mass565.93
IUPAC Name3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H12BrClF4N2O4S/c1-32-16-4-2-3-14(23)17(16)19(29)18-15(7-10(22)9-27-18)28-33(30,31)11-5-6-12(13(21)8-11)20(24,25)26/h2-9,28H,1H3
InChIKeyVYURZCUAKUBHHI-UHFFFAOYSA-N
XLogP5.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
2-[5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]pyridine-2-carbonyl]-3-fluorobenzoic acid
CID 58268135
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
CID 159754215
3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11512719
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
methyl 2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-6-fluorobenzoate
CID 59849998
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
N-[2-(2-amino-6-chlorobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-chloro-6-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 158013080
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-oxo-1H-pyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159612739
4-chloro-N-[[5-chloro-2-(5-fluoro-2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91568937

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11699761) is 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(F)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VYURZCUAKUBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClF4N2O4S/c1-32-16-4-2-3-14(23)17(16)19(29)18-15(7-10(22)9-27-18)28-33(30,31)11-5-6-12(13(21)8-11)20(24,25)26/h2-9,28H,1H3.
What are the key properties of 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 567.74 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).