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

C13H19NO3S — CID 4257820

IUPACN-butyl-2-(4-methylphenyl)sulfonylacetamide
SMILESCCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-4-9-14-13(15)10-18(16,17)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyNASQWIVWXREHIP-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.69
Rot. Bonds6

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

N-butyl-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 4257820) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-butyl-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-butyl-2-(4-methylphenyl)sulfonylacetamide
PubChem CID4257820
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-butyl-2-(4-methylphenyl)sulfonylacetamide
SMILESCCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-4-9-14-13(15)10-18(16,17)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyNASQWIVWXREHIP-UHFFFAOYSA-N
XLogP1.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-butyl-2-(4-methylphenyl)sulfonylacetamide (CID 4257820) is N-butyl-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-butyl-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-butyl-2-(4-methylphenyl)sulfonylacetamide is CCCCNC(=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is NASQWIVWXREHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-9-14-13(15)10-18(16,17)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15).
What are the key properties of N-butyl-2-(4-methylphenyl)sulfonylacetamide?
N-butyl-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 269.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 4257820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).