2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide

C14H21ClN2O3S — CID 61042103

IUPAC2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-3-10-17(11-14(18)16-2)21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyXZLGUZLVXDXGJG-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.61
Rot. Bonds8

About 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide

2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide (PubChem CID 61042103) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
PubChem CID61042103
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-3-10-17(11-14(18)16-2)21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyXZLGUZLVXDXGJG-UHFFFAOYSA-N
XLogP1.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.61
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-hydroxyphenyl)sulfonyl-propylamino]-N-methylacetamide
CID 54985267
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
2-[(6-chloro-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
CID 47298920
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
2-[(4-butylphenyl)sulfonyl-pentylamino]-N-hydroxyacetamide
CID 142683333
2-[(4-bromo-3-fluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103697437
N-(2-methylphenyl)-2-[propyl-(4-propylphenyl)sulfonylamino]acetamide
CID 24678173
4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 54877176
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 60959064
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]-N-methylacetamide
CID 43662571
N-benzyl-2-[(4-chlorophenyl)sulfonyl-propylamino]acetamide
CID 29281469
2-[(4-fluorophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 60627428

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide (CID 61042103) is 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide?
The InChIKey is XZLGUZLVXDXGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-3-10-17(11-14(18)16-2)21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7H,3,8-11H2,1-2H3,(H,16,18).
What are the key properties of 2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide?
2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide has a molecular weight of 332.85 g/mol, XLogP of 1.61, 8 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-propylamino]-N-methylacetamide is sourced from PubChem (CID 61042103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).