methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate

C23H19BrClF2NO6S — CID 170315165

IUPACmethyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCBr)c(F)cc2F)c1
InChIInChI=1S/C23H19BrClF2NO6S/c1-32-22-16(25)9-13(23(29)33-2)10-21(22)35(30,31)28-19-11-15(17(26)12-18(19)27)14-5-3-4-6-20(14)34-8-7-24/h3-6,9-12,28H,7-8H2,1-2H3
InChIKeyLWANQUMDWVEZOC-UHFFFAOYSA-N
MW590.83 g/mol
LogP5.65
Rot. Bonds9

About methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate

methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate (PubChem CID 170315165) has the molecular formula C23H19BrClF2NO6S and a molecular weight of 590.83 g/mol. Its IUPAC name is methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
PubChem CID170315165
Molecular FormulaC23H19BrClF2NO6S
Molecular Weight590.83 g/mol
Exact Mass588.98
IUPAC Namemethyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCBr)c(F)cc2F)c1
InChIInChI=1S/C23H19BrClF2NO6S/c1-32-22-16(25)9-13(23(29)33-2)10-21(22)35(30,31)28-19-11-15(17(26)12-18(19)27)14-5-3-4-6-20(14)34-8-7-24/h3-6,9-12,28H,7-8H2,1-2H3
InChIKeyLWANQUMDWVEZOC-UHFFFAOYSA-N
XLogP5.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-(difluoromethyl)benzoate
CID 170568475
3-chloro-5-[[2,4-difluoro-5-[2-[3-(hydroxymethyl)azetidin-1-yl]phenyl]phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 170315224
2-[2-[3-[[3-chloro-5-(hydroxymethyl)-2-methoxyphenyl]sulfonylamino]-4-fluorophenyl]phenoxy]acetic acid
CID 170315108
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methylbenzamide
CID 146545980
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
(2-fluorophenyl) 3,5-dichloro-4-methoxybenzoate
CID 2242663
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 87026690
5-(azetidine-1-carbonyl)-N-(2,4-difluoro-5-phenylphenyl)-2-methoxybenzenesulfonamide
CID 146545954
methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate
CID 159281009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate (CID 170315165) is methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate is COC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Nc2cc(-c3ccccc3OCCBr)c(F)cc2F)c1.
What is the InChIKey of methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate?
The InChIKey is LWANQUMDWVEZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClF2NO6S/c1-32-22-16(25)9-13(23(29)33-2)10-21(22)35(30,31)28-19-11-15(17(26)12-18(19)27)14-5-3-4-6-20(14)34-8-7-24/h3-6,9-12,28H,7-8H2,1-2H3.
What are the key properties of methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate?
methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate has a molecular weight of 590.83 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate is sourced from PubChem (CID 170315165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).