2-chloro-N-(4-methylphenyl)sulfonylacetamide

C9H10ClNO3S — CID 676598

IUPAC2-chloro-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCl)cc1
InChIInChI=1S/C9H10ClNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyOBAYRAODJNHZNW-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.04
Rot. Bonds3

About 2-chloro-N-(4-methylphenyl)sulfonylacetamide

2-chloro-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 676598) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-chloro-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylphenyl)sulfonylacetamide
PubChem CID676598
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name2-chloro-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCl)cc1
InChIInChI=1S/C9H10ClNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyOBAYRAODJNHZNW-UHFFFAOYSA-N
XLogP1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-chloro-N-(4-methylphenyl)sulfonylacetamide (CID 676598) is 2-chloro-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-chloro-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-chloro-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is OBAYRAODJNHZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-chloro-N-(4-methylphenyl)sulfonylacetamide?
2-chloro-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 247.70 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).