5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide

C12H16N2O2S — CID 60844439

IUPAC5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C12H16N2O2S/c1-3-14-17(15,16)12-9-11(5-4-8-13)7-6-10(12)2/h6-7,9,14H,3,8,13H2,1-2H3
InChIKeyAFUUQVASBQJPMI-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.60
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide

5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide (PubChem CID 60844439) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
PubChem CID60844439
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C12H16N2O2S/c1-3-14-17(15,16)12-9-11(5-4-8-13)7-6-10(12)2/h6-7,9,14H,3,8,13H2,1-2H3
InChIKeyAFUUQVASBQJPMI-UHFFFAOYSA-N
XLogP0.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-aminoprop-1-ynyl)-N-ethyl-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-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
CID 54926307
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-2-methylbenzenesulfonamide
CID 60843963
methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
CID 61299363
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide
CID 63564512
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
CID 64605326
5-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63279395
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-ethyl-2-methylbenzenesulfonamide
CID 60846231
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
CID 114812083

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide (CID 60844439) is 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide is CCNS(=O)(=O)c1cc(C#CCN)ccc1C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide?
The InChIKey is AFUUQVASBQJPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-14-17(15,16)12-9-11(5-4-8-13)7-6-10(12)2/h6-7,9,14H,3,8,13H2,1-2H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 60844439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).