4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C13H20Cl2N2O2S — CID 107867296

IUPAC4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(CCl)(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-13(9-14,10-15)16-11-5-7-12(8-6-11)20(18,19)17(2)3/h5-8,16H,4,9-10H2,1-3H3
InChIKeyWWONSBVOTFXMIC-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.98
Rot. Bonds7

About 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107867296) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID107867296
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC Name4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(CCl)(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-13(9-14,10-15)16-11-5-7-12(8-6-11)20(18,19)17(2)3/h5-8,16H,4,9-10H2,1-3H3
InChIKeyWWONSBVOTFXMIC-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-chloro-2-(chloromethyl)butan-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

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107866294
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
CID 107867414
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076
4-amino-3-(3-ethylpentan-3-ylamino)-N,N-dimethylbenzenesulfonamide
CID 82902002
N,N-dimethyl-4-(methylamino)benzenesulfonamide;hydrochloride
CID 86775481
4-[[1-(chloromethyl)cyclohexyl]amino]-N,N-dimethylbenzenesulfonamide
CID 65028343
4-(5-chloropentylamino)-N,N-dimethylbenzenesulfonamide
CID 107320547
4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 65029603
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
3,5-dichloro-N-[4-(dimethylsulfamoyl)phenyl]benzenesulfonamide
CID 8603698
4-[2-[ethyl(methyl)amino]ethylamino]-N,N-dimethylbenzenesulfonamide
CID 62640164

Frequently Asked Questions

What is the IUPAC name of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 107867296) is 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CCC(CCl)(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WWONSBVOTFXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-4-13(9-14,10-15)16-11-5-7-12(8-6-11)20(18,19)17(2)3/h5-8,16H,4,9-10H2,1-3H3.
What are the key properties of 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 339.29 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107867296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).