4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide

C11H17BrN2O2S — CID 43606030

IUPAC4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14-7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyFAAMVAPNLGXYBH-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.65
Rot. Bonds6

About 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide

4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide (PubChem CID 43606030) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
PubChem CID43606030
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14-7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyFAAMVAPNLGXYBH-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide (CID 43606030) is 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide is CNCCCNS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide?
The InChIKey is FAAMVAPNLGXYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14-7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide?
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide has a molecular weight of 321.24 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 43606030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).