4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide

C13H20BrN3O3S — CID 9180241

IUPAC4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(Br)c(C(=O)NN(C)C)c1
InChIInChI=1S/C13H20BrN3O3S/c1-9(2)8-15-21(19,20)10-5-6-12(14)11(7-10)13(18)16-17(3)4/h5-7,9,15H,8H2,1-4H3,(H,16,18)
InChIKeyCJHNCWLFALGLOQ-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.59
Rot. Bonds6

About 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide

4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 9180241) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID9180241
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(Br)c(C(=O)NN(C)C)c1
InChIInChI=1S/C13H20BrN3O3S/c1-9(2)8-15-21(19,20)10-5-6-12(14)11(7-10)13(18)16-17(3)4/h5-7,9,15H,8H2,1-4H3,(H,16,18)
InChIKeyCJHNCWLFALGLOQ-UHFFFAOYSA-N
XLogP1.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide 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 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
2-bromo-N-cyclopropyl-5-(2-methylpropylsulfamoyl)benzamide
CID 9165558
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
2-bromo-5-fluoro-N',N'-dimethylbenzohydrazide
CID 9180913
2-bromo-5-(cyclopropylsulfamoyl)-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 86945813
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
CID 9301754
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide (CID 9180241) is 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(Br)c(C(=O)NN(C)C)c1.
What is the InChIKey of 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is CJHNCWLFALGLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-9(2)8-15-21(19,20)10-5-6-12(14)11(7-10)13(18)16-17(3)4/h5-7,9,15H,8H2,1-4H3,(H,16,18).
What are the key properties of 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide?
4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 9180241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).