4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide

C13H17N3O3S — CID 167812884

IUPAC4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCCCC2N=N2)cc1
InChIInChI=1S/C13H17N3O3S/c1-10(17)11-5-7-12(8-6-11)20(18,19)14-9-3-2-4-13-15-16-13/h5-8,13-14H,2-4,9H2,1H3
InChIKeyIUMLFQQXHKPINR-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.13
Rot. Bonds8

About 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide

4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide (PubChem CID 167812884) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide
PubChem CID167812884
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCCCC2N=N2)cc1
InChIInChI=1S/C13H17N3O3S/c1-10(17)11-5-7-12(8-6-11)20(18,19)14-9-3-2-4-13-15-16-13/h5-8,13-14H,2-4,9H2,1H3
InChIKeyIUMLFQQXHKPINR-UHFFFAOYSA-N
XLogP2.13
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
4-acetyl-N-[2-[cyclopropyl(methyl)amino]ethyl]benzenesulfonamide
CID 47813772
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
4-acetyl-N-[3-[benzyl(methyl)amino]propyl]benzenesulfonamide
CID 51249681
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523493
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-acetyl-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7510309
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide (CID 167812884) is 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCCCC2N=N2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide?
The InChIKey is IUMLFQQXHKPINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-10(17)11-5-7-12(8-6-11)20(18,19)14-9-3-2-4-13-15-16-13/h5-8,13-14H,2-4,9H2,1H3.
What are the key properties of 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide?
4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide has a molecular weight of 295.36 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(3H-diazirin-3-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 167812884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).