5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

C13H20ClNO4S2 — CID 79842606

IUPAC5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl
InChIInChI=1S/C13H20ClNO4S2/c1-10-7-11(2)13(8-12(10)9-14)21(18,19)15(3)5-6-20(4,16)17/h7-8H,5-6,9H2,1-4H3
InChIKeyFYXCYXMEHLCTEC-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.71
Rot. Bonds6

About 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 79842606) has the molecular formula C13H20ClNO4S2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID79842606
Molecular FormulaC13H20ClNO4S2
Molecular Weight353.89 g/mol
Exact Mass353.05
IUPAC Name5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl
InChIInChI=1S/C13H20ClNO4S2/c1-10-7-11(2)13(8-12(10)9-14)21(18,19)15(3)5-6-20(4,16)17/h7-8H,5-6,9H2,1-4H3
InChIKeyFYXCYXMEHLCTEC-UHFFFAOYSA-N
XLogP1.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79858438
2-bromo-5-(chloromethyl)-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 114363680
5-amino-2-fluoro-N,4-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79850611
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 105117594
2-bromo-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)furan-3-sulfonamide
CID 79864357
2-amino-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849981
2-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78924987
5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
CID 79845483
5-fluoro-N-methyl-2-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 102920881
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921
N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78925058
3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849889

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 79842606) is 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is FYXCYXMEHLCTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S2/c1-10-7-11(2)13(8-12(10)9-14)21(18,19)15(3)5-6-20(4,16)17/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 353.89 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,2,4-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 79842606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).