3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

C14H20BrNO4S — CID 79575925

IUPAC3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-5-6-9(2)16(4)21(19,20)11-7-12(14(17)18)10(3)13(15)8-11/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyYUBKWRQAUJTMIH-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.26
Rot. Bonds6

About 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (PubChem CID 79575925) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
PubChem CID79575925
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-5-6-9(2)16(4)21(19,20)11-7-12(14(17)18)10(3)13(15)8-11/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyYUBKWRQAUJTMIH-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic 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-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (CID 79575925) is 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is CCCC(C)N(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is YUBKWRQAUJTMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-5-6-9(2)16(4)21(19,20)11-7-12(14(17)18)10(3)13(15)8-11/h7-9H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 79575925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).