2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C14H20N2O3S — CID 61455868

IUPAC2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-12(11-19-3)16(2)20(17,18)14-9-5-4-7-13(14)8-6-10-15/h4-5,7,9,12H,10-11,15H2,1-3H3
InChIKeyCFHRKJRVEQJALZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.65
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 61455868) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID61455868
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-12(11-19-3)16(2)20(17,18)14-9-5-4-7-13(14)8-6-10-15/h4-5,7,9,12H,10-11,15H2,1-3H3
InChIKeyCFHRKJRVEQJALZ-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 61455868) is 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is CFHRKJRVEQJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12(11-19-3)16(2)20(17,18)14-9-5-4-7-13(14)8-6-10-15/h4-5,7,9,12H,10-11,15H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 61455868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).