N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide

C14H18ClNO2S — CID 82165584

IUPACN-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H18ClNO2S/c1-2-3-8-16-14(18)10-19-12-6-4-11(5-7-12)13(17)9-15/h4-7H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyNAHCYAIZCSNHLM-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.12
Rot. Bonds8

About N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide

N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide (PubChem CID 82165584) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
PubChem CID82165584
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC NameN-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H18ClNO2S/c1-2-3-8-16-14(18)10-19-12-6-4-11(5-7-12)13(17)9-15/h4-7H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyNAHCYAIZCSNHLM-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
CID 114233745
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
2-(4-tert-butylphenyl)sulfanyl-N-(3-hydroxypropyl)acetamide
CID 78854668
4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554876
N-(butylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8787700
N-(3-aminopropyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 119405825
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
N-(5-chloro-4-methylpentyl)-2-phenylsulfanylacetamide
CID 106156966
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide (CID 82165584) is N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide is CCCCNC(=O)CSc1ccc(C(=O)CCl)cc1.
What is the InChIKey of N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide?
The InChIKey is NAHCYAIZCSNHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-2-3-8-16-14(18)10-19-12-6-4-11(5-7-12)13(17)9-15/h4-7H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide?
N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide has a molecular weight of 299.82 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 82165584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).