methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate

C16H16BrNO4S — CID 35507966

IUPACmethyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-10-4-7-14(13(17)8-10)18-23(20,21)15-9-12(16(19)22-3)6-5-11(15)2/h4-9,18H,1-3H3
InChIKeyZVHIQAOEHBYAEQ-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.65
Rot. Bonds4

About methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate

methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 35507966) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID35507966
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-10-4-7-14(13(17)8-10)18-23(20,21)15-9-12(16(19)22-3)6-5-11(15)2/h4-9,18H,1-3H3
InChIKeyZVHIQAOEHBYAEQ-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate 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 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 4-[[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 5173913
N-(2-bromo-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 82757156
methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
N-(2-bromo-4-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104436
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
methyl 3-[[4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-4-methylbenzoate
CID 2304391

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate (CID 35507966) is methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is ZVHIQAOEHBYAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-10-4-7-14(13(17)8-10)18-23(20,21)15-9-12(16(19)22-3)6-5-11(15)2/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate?
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 398.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 35507966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).