2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide

C13H21BrN2O2S — CID 113476487

IUPAC2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(c1ccccc1S(=O)(=O)N(C)C)C(C)(C)CBr
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,10-14)16(5)11-8-6-7-9-12(11)19(17,18)15(3)4/h6-9H,10H2,1-5H3
InChIKeyQMNULTLUUGUBPO-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.55
Rot. Bonds5

About 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide

2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 113476487) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID113476487
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(c1ccccc1S(=O)(=O)N(C)C)C(C)(C)CBr
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,10-14)16(5)11-8-6-7-9-12(11)19(17,18)15(3)4/h6-9H,10H2,1-5H3
InChIKeyQMNULTLUUGUBPO-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 113476479
2-[2-(dimethylsulfamoyl)-N-methylanilino]-2-methylpropanoic acid
CID 62818911
2-[1-bromopropan-2-yl(methyl)amino]-N,N-dimethylbenzenesulfonamide
CID 113426409
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-N,N-dimethylbenzenesulfonamide
CID 79665643
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
2-[2-(dimethylsulfamoyl)-N-propan-2-ylanilino]acetic acid
CID 60829714
2-(3,3-dimethyl-2-oxobutyl)-N,N-dimethylbenzenesulfonamide
CID 63198745
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
N,N-dimethyl-2-phenylbenzenesulfonamide
CID 19014102
N,N-dimethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenesulfonamide
CID 79562680
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107849381
3-bromo-N,N,2-trimethylbenzenesulfonamide
CID 162727630

Frequently Asked Questions

What is the IUPAC name of 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide (CID 113476487) is 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide is CN(c1ccccc1S(=O)(=O)N(C)C)C(C)(C)CBr.
What is the InChIKey of 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QMNULTLUUGUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-13(2,10-14)16(5)11-8-6-7-9-12(11)19(17,18)15(3)4/h6-9H,10H2,1-5H3.
What are the key properties of 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide?
2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-bromo-2-methylpropan-2-yl)-methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 113476487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).