4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide

C12H19BrN2O2S — CID 113282590

IUPAC4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H19BrN2O2S/c1-9(7-14-3)8-15-18(16,17)11-4-5-12(13)10(2)6-11/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyGXUBFDOGOKYJPQ-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.89
Rot. Bonds6

About 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide

4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide (PubChem CID 113282590) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
PubChem CID113282590
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
SMILESCNCC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H19BrN2O2S/c1-9(7-14-3)8-15-18(16,17)11-4-5-12(13)10(2)6-11/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyGXUBFDOGOKYJPQ-UHFFFAOYSA-N
XLogP1.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide
CID 114264019
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 114295021
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide (CID 113282590) is 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide is CNCC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide?
The InChIKey is GXUBFDOGOKYJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-9(7-14-3)8-15-18(16,17)11-4-5-12(13)10(2)6-11/h4-6,9,14-15H,7-8H2,1-3H3.
What are the key properties of 4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide?
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 1.89, 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-[2-methyl-3-(methylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 113282590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).