3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid

C13H19BrN2O4S — CID 81479863

IUPAC3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C13H19BrN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)16(4)6-5-15(2)3/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyYCHRRTYBVLFJGN-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.64
Rot. Bonds6

About 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid

3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid (PubChem CID 81479863) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
PubChem CID81479863
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C13H19BrN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)16(4)6-5-15(2)3/h7-8H,5-6H2,1-4H3,(H,17,18)
InChIKeyYCHRRTYBVLFJGN-UHFFFAOYSA-N
XLogP1.64
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-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

3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-4-methyl-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 81479875
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733595
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid (CID 81479863) is 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)CCN(C)C.
What is the InChIKey of 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is YCHRRTYBVLFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-9-11(14)7-10(13(17)18)8-12(9)21(19,20)16(4)6-5-15(2)3/h7-8H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 379.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81479863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).