2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide

C13H21ClN2O2S — CID 65028243

IUPAC2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(C)(CCl)Nc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H21ClN2O2S/c1-5-13(2,10-14)15-11-8-6-7-9-12(11)19(17,18)16(3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyPBCCMXNWYNDFDG-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.76
Rot. Bonds6

About 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide

2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 65028243) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID65028243
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(C)(CCl)Nc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H21ClN2O2S/c1-5-13(2,10-14)15-11-8-6-7-9-12(11)19(17,18)16(3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyPBCCMXNWYNDFDG-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1-chloro-2-methylbutan-2-yl)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-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107849381
N,N-dimethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenesulfonamide
CID 79562680
2-[2-(diethylamino)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43454463
N,N-dimethyl-2-(octylamino)benzenesulfonamide
CID 115568876
2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011
2-(hexan-3-ylamino)-N,N-dimethylbenzenesulfonamide
CID 62119140
N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline
CID 65027999
2-[(1-hydroxy-3-methylpentan-3-yl)amino]-N-methylbenzenesulfonamide
CID 106171730
2-(2-cyclopentylethylamino)-N,N-dimethylbenzenesulfonamide
CID 60920166
2-(3-aminobutylamino)-N,N-dimethylbenzenesulfonamide
CID 63251442
2-[2-(aminomethyl)anilino]-N,N-dimethylbenzenesulfonamide
CID 63759564
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513

Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide (CID 65028243) is 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide is CCC(C)(CCl)Nc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PBCCMXNWYNDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-5-13(2,10-14)15-11-8-6-7-9-12(11)19(17,18)16(3)4/h6-9,15H,5,10H2,1-4H3.
What are the key properties of 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 65028243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).