3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide

C14H17NO3S — CID 106898891

IUPAC3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H17NO3S/c1-4-7-13(5-2)15-19(17,18)14-9-6-8-12(10-14)11(3)16/h2,6,8-10,13,15H,4,7H2,1,3H3
InChIKeyCYJDYILZHKPMHN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.97
Rot. Bonds6

About 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide

3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide (PubChem CID 106898891) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
PubChem CID106898891
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H17NO3S/c1-4-7-13(5-2)15-19(17,18)14-9-6-8-12(10-14)11(3)16/h2,6,8-10,13,15H,4,7H2,1,3H3
InChIKeyCYJDYILZHKPMHN-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-N-hexan-3-ylbenzenesulfonamide
CID 55031108
3-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650571
3-acetyl-N-hexan-2-ylbenzenesulfonamide
CID 62200637
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
CID 106225511
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-acetyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 62732947
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide (CID 106898891) is 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide?
The InChIKey is CYJDYILZHKPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-7-13(5-2)15-19(17,18)14-9-6-8-12(10-14)11(3)16/h2,6,8-10,13,15H,4,7H2,1,3H3.
What are the key properties of 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide?
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106898891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).