4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide

C14H17N3O4S — CID 99808339

IUPAC4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide
SMILESCC(=O)NCCCC(=O)NS(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C14H17N3O4S/c1-10-5-6-12(9-15)8-13(10)22(20,21)17-14(19)4-3-7-16-11(2)18/h5-6,8H,3-4,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXWJKNAXPAQFZJC-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.59
Rot. Bonds6

About 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide

4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide (PubChem CID 99808339) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound Name4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide
PubChem CID99808339
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide
SMILESCC(=O)NCCCC(=O)NS(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C14H17N3O4S/c1-10-5-6-12(9-15)8-13(10)22(20,21)17-14(19)4-3-7-16-11(2)18/h5-6,8H,3-4,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXWJKNAXPAQFZJC-UHFFFAOYSA-N
XLogP0.59
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-acetamido-N-(2,5-dimethylphenyl)sulfonylhexanamide
CID 47052057
N-(5-cyano-2-methylphenyl)sulfonyl-3-(5-methyloxolan-2-yl)propanamide
CID 91643677
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
N-(5-hydroxy-2-methylphenyl)sulfonylhexadecanamide
CID 67788788
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
N-(2,5-dimethylphenyl)sulfonyl-4-methoxybutanamide
CID 47269187
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide?
The IUPAC name of 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide (CID 99808339) is 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide?
The canonical SMILES for 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide is CC(=O)NCCCC(=O)NS(=O)(=O)c1cc(C#N)ccc1C.
What is the InChIKey of 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide?
The InChIKey is XWJKNAXPAQFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10-5-6-12(9-15)8-13(10)22(20,21)17-14(19)4-3-7-16-11(2)18/h5-6,8H,3-4,7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide?
4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide has a molecular weight of 323.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 99808339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).