5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide

C11H14N2O2S — CID 114414706

IUPAC5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)11-7-10(12)6-5-8(11)2/h1,5-7,9,13H,12H2,2-3H3
InChIKeyZPDQBMPKDREWTM-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.88
Rot. Bonds3

About 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide

5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide (PubChem CID 114414706) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
PubChem CID114414706
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)11-7-10(12)6-5-8(11)2/h1,5-7,9,13H,12H2,2-3H3
InChIKeyZPDQBMPKDREWTM-UHFFFAOYSA-N
XLogP0.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide 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

5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
CID 114201966
5-amino-N-(1-hydroxyethyl)-2-methylbenzenesulfonamide
CID 66751883
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 114414720
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzenesulfonamide
CID 107869104
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
2-amino-N-but-3-yn-2-yl-4-chlorobenzenesulfonamide
CID 114414759
5-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 61106723
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
5-amino-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 106387556
5-amino-N-(2,6-dimethylphenyl)-2-methylbenzenesulfonamide
CID 29043173
5-amino-2-methyl-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 61474831

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide (CID 114414706) is 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The InChIKey is ZPDQBMPKDREWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)11-7-10(12)6-5-8(11)2/h1,5-7,9,13H,12H2,2-3H3.
What are the key properties of 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide has a molecular weight of 238.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide is sourced from PubChem (CID 114414706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).