2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide

C13H19ClN2O3S — CID 60959064

IUPAC2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H19ClN2O3S/c1-3-15-13(17)10-16(2)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyKYEWZVAPILENLN-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.22
Rot. Bonds7

About 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide

2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide (PubChem CID 60959064) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
PubChem CID60959064
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H19ClN2O3S/c1-3-15-13(17)10-16(2)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyKYEWZVAPILENLN-UHFFFAOYSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 79186376
N-(furan-2-ylmethyl)-2-[methyl-(4-propylphenyl)sulfonylamino]acetamide
CID 18170892
N-ethyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 27276320
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671
2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
CID 61042103
5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 2173859
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 55614997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide (CID 60959064) is 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The InChIKey is KYEWZVAPILENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-3-15-13(17)10-16(2)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,3,8-10H2,1-2H3,(H,15,17).
What are the key properties of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide has a molecular weight of 318.83 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 60959064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).