3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid

C16H16BrNO6S — CID 86807570

IUPAC3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2C(=O)O)cc1OC
InChIInChI=1S/C16H16BrNO6S/c1-9-11(17)5-6-12(15(9)16(19)20)18-25(21,22)10-4-7-13(23-2)14(8-10)24-3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyVJGXUNHNJQWQAH-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.27
Rot. Bonds6

About 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid

3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 86807570) has the molecular formula C16H16BrNO6S and a molecular weight of 430.28 g/mol. Its IUPAC name is 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID86807570
Molecular FormulaC16H16BrNO6S
Molecular Weight430.28 g/mol
Exact Mass428.99
IUPAC Name3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2C(=O)O)cc1OC
InChIInChI=1S/C16H16BrNO6S/c1-9-11(17)5-6-12(15(9)16(19)20)18-25(21,22)10-4-7-13(23-2)14(8-10)24-3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyVJGXUNHNJQWQAH-UHFFFAOYSA-N
XLogP3.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid 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

N-(2-bromo-4-propan-2-ylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 3797956
N-[2-bromo-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3673707
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
4-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbenzenesulfonamide
CID 60534380
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
N-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294861
ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate
CID 36619421
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855211
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid (CID 86807570) is 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2C(=O)O)cc1OC.
What is the InChIKey of 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is VJGXUNHNJQWQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6S/c1-9-11(17)5-6-12(15(9)16(19)20)18-25(21,22)10-4-7-13(23-2)14(8-10)24-3/h4-8,18H,1-3H3,(H,19,20).
What are the key properties of 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid?
3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 430.28 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 86807570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).