N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide

C11H14ClNO3S — CID 114299169

IUPACN-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyTXZUUCNWOWMIKV-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.45
Rot. Bonds5

About N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide

N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide (PubChem CID 114299169) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
PubChem CID114299169
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC NameN-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyTXZUUCNWOWMIKV-UHFFFAOYSA-N
XLogP1.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
N-(4-iodophenyl)-2-methylsulfonylacetamide
CID 47207302
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
[4-(2-chloroethyl)phenyl]urea
CID 70156688
N-[4-(2-chloroethyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 114299189
N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843186
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-methylsulfonylacetamide
CID 77015312
N-[4-(2-chloroethyl)phenyl]-3-(3-methylphenyl)propanamide
CID 114299156
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
N-(4-butylphenyl)-3-methylsulfonylpropanamide
CID 127504583
N-[4-(2-chloroethyl)phenyl]-2-phenoxyacetamide
CID 114299206

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide (CID 114299169) is N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1ccc(CCCl)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide?
The InChIKey is TXZUUCNWOWMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3,(H,13,14).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide?
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide has a molecular weight of 275.76 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 114299169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).