2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide

C12H19BrN2O2S — CID 113426409

IUPAC2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(CBr)N(C)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10(9-13)15(4)11-7-5-6-8-12(11)18(16,17)14(2)3/h5-8,10H,9H2,1-4H3
InChIKeyVPOLSXOAFUNXKM-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.16
Rot. Bonds5

About 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide

2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 113426409) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID113426409
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(CBr)N(C)c1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10(9-13)15(4)11-7-5-6-8-12(11)18(16,17)14(2)3/h5-8,10H,9H2,1-4H3
InChIKeyVPOLSXOAFUNXKM-UHFFFAOYSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide 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

2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide
CID 113476487
N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzenesulfonamide
CID 104556414
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
2-amino-N,N-dimethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzenesulfonamide
CID 107116637
2-[2-(dimethylsulfamoyl)-N-propan-2-ylanilino]acetic acid
CID 60829714
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-N,N-dimethylbenzenesulfonamide
CID 79665643
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
2-N-methyl-2-N-[2-(trifluoromethylsulfonyl)phenyl]propane-1,2-diamine
CID 104556660
2-(1-hydroxyethyl)-N,N-dimethylbenzenesulfonamide
CID 14006033
3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
CID 63225381
2-[1-aminopropan-2-yl(methyl)amino]-N-propylbenzenesulfonamide
CID 104556716
2-[2-(dimethylsulfamoyl)-N-methylanilino]-2-methylpropanoic acid
CID 62818911

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide (CID 113426409) is 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide is CC(CBr)N(C)c1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VPOLSXOAFUNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(9-13)15(4)11-7-5-6-8-12(11)18(16,17)14(2)3/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide?
2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 113426409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).