3-amino-4-bromo-N-methylsulfonylbenzamide

C8H9BrN2O3S — CID 107813359

IUPAC3-amino-4-bromo-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H9BrN2O3S/c1-15(13,14)11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
InChIKeyXMWQRSUATNHROV-UHFFFAOYSA-N
MW293.14 g/mol
LogP0.72
Rot. Bonds2

About 3-amino-4-bromo-N-methylsulfonylbenzamide

3-amino-4-bromo-N-methylsulfonylbenzamide (PubChem CID 107813359) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methylsulfonylbenzamide
PubChem CID107813359
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Name3-amino-4-bromo-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H9BrN2O3S/c1-15(13,14)11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
InChIKeyXMWQRSUATNHROV-UHFFFAOYSA-N
XLogP0.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-bromo-N-methylsulfonylbenzamide 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-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
CID 61094438
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
3-bromo-N-methylsulfonylbenzamide
CID 47269279
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
2-amino-4-bromo-N-methylsulfonylbenzamide
CID 103287307
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
3-amino-4-bromo-N-(2-fluoro-4-methylphenyl)benzamide
CID 61093746
3-amino-4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63819252
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methylsulfonylbenzamide?
The IUPAC name of 3-amino-4-bromo-N-methylsulfonylbenzamide (CID 107813359) is 3-amino-4-bromo-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-4-bromo-N-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-4-bromo-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-methylsulfonylbenzamide?
The InChIKey is XMWQRSUATNHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c1-15(13,14)11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-4-bromo-N-methylsulfonylbenzamide?
3-amino-4-bromo-N-methylsulfonylbenzamide has a molecular weight of 293.14 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-methylsulfonylbenzamide is sourced from PubChem (CID 107813359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).