4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide

C13H19Cl2NO2S — CID 116815301

IUPAC4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
SMILESCCN(Cc1ccccc1Cl)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H19Cl2NO2S/c1-2-16(19(17,18)10-6-5-9-14)11-12-7-3-4-8-13(12)15/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyMSYJEQXEQYILMZ-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.51
Rot. Bonds8

About 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide

4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide (PubChem CID 116815301) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
PubChem CID116815301
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC Name4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
SMILESCCN(Cc1ccccc1Cl)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H19Cl2NO2S/c1-2-16(19(17,18)10-6-5-9-14)11-12-7-3-4-8-13(12)15/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyMSYJEQXEQYILMZ-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(2-chlorophenyl)methyl]-N-ethylmethanesulfonamide
CID 63666395
3-[(2-chlorophenyl)methyl-ethylsulfamoyl]propanoic acid
CID 60951558
4-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]butanoic acid
CID 43588369
4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815368
5-chloro-N-[(2-chlorophenyl)methyl]-N-methylpentan-1-amine
CID 61416820
4-amino-N-[(2-chlorophenyl)methyl]-N-ethylbenzenesulfonamide
CID 61112191
3-chloro-N-ethyl-N-(furan-2-ylmethyl)propane-1-sulfonamide
CID 60958479
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutanamide
CID 63308077
N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide
CID 63290024
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
CID 43653867
3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
CID 43588371
3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propane-1-sulfonamide
CID 60958598

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide (CID 116815301) is 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide is CCN(Cc1ccccc1Cl)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The InChIKey is MSYJEQXEQYILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-2-16(19(17,18)10-6-5-9-14)11-12-7-3-4-8-13(12)15/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide has a molecular weight of 324.27 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide is sourced from PubChem (CID 116815301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).