3-(chloromethyl)-N,N-dimethylbenzenesulfonamide

C9H12ClNO2S — CID 2106886

IUPAC3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C9H12ClNO2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,7H2,1-2H3
InChIKeyVAFVNWAVJPFHBF-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.68
Rot. Bonds3

About 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide

3-(chloromethyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 2106886) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
PubChem CID2106886
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C9H12ClNO2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,7H2,1-2H3
InChIKeyVAFVNWAVJPFHBF-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
N,N-dimethylazulene-5-sulfonamide
CID 67469153
methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137487656
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 114279758
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787329
3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79491521

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide (CID 2106886) is 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is VAFVNWAVJPFHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide?
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 233.72 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2106886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).