4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide

C12H18ClNO4S — CID 28719373

IUPAC4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(CCCl)cc1)OC
InChIInChI=1S/C12H18ClNO4S/c1-17-12(18-2)9-14-19(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,12,14H,7-9H2,1-2H3
InChIKeyOVLNHGNMKKHCCU-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.37
Rot. Bonds8

About 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide

4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide (PubChem CID 28719373) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
PubChem CID28719373
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(CCCl)cc1)OC
InChIInChI=1S/C12H18ClNO4S/c1-17-12(18-2)9-14-19(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,12,14H,7-9H2,1-2H3
InChIKeyOVLNHGNMKKHCCU-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280
3,4-dichloro-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 3498417
4-(2-chloroethyl)-N-[2-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 104600728
4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858988
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]-N-methylacetamide
CID 43662571
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]acetamide
CID 43662654
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
4-(2-chloroethyl)-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737625
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
3-[4-(2-methoxypropylsulfamoyl)phenyl]propanoic acid
CID 102695591

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide (CID 28719373) is 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide is COC(CNS(=O)(=O)c1ccc(CCCl)cc1)OC.
What is the InChIKey of 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide?
The InChIKey is OVLNHGNMKKHCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-17-12(18-2)9-14-19(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,12,14H,7-9H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide has a molecular weight of 307.80 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide is sourced from PubChem (CID 28719373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).