3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H16ClNO2S2 — CID 112667066

IUPAC3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C11H16ClNO2S2/c1-13(6-7-16-2)17(14,15)11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9H2,1-2H3
InChIKeyJXJFLEGGDWGTNG-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.41
Rot. Bonds6

About 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112667066) has the molecular formula C11H16ClNO2S2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112667066
Molecular FormulaC11H16ClNO2S2
Molecular Weight293.84 g/mol
Exact Mass293.03
IUPAC Name3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C11H16ClNO2S2/c1-13(6-7-16-2)17(14,15)11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9H2,1-2H3
InChIKeyJXJFLEGGDWGTNG-UHFFFAOYSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.41
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

3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
N-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 114263597
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 114279758
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
N-[2-(dimethylamino)ethyl]-3-ethyl-N-methylbenzenesulfonamide
CID 71155043
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667073
methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137487656

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112667066) is 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is JXJFLEGGDWGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S2/c1-13(6-7-16-2)17(14,15)11-5-3-4-10(8-11)9-12/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 293.84 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112667066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).