2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide

C13H16N2O3S — CID 56787533

IUPAC2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNS(=O)(=O)Cc1ccccc1C
InChIInChI=1S/C13H16N2O3S/c1-3-8-14-13(16)9-15-19(17,18)10-12-7-5-4-6-11(12)2/h1,4-7,15H,8-10H2,2H3,(H,14,16)
InChIKeyHWBPPVOAJRUPJR-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.16
Rot. Bonds6

About 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide

2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide (PubChem CID 56787533) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide
PubChem CID56787533
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNS(=O)(=O)Cc1ccccc1C
InChIInChI=1S/C13H16N2O3S/c1-3-8-14-13(16)9-15-19(17,18)10-12-7-5-4-6-11(12)2/h1,4-7,15H,8-10H2,2H3,(H,14,16)
InChIKeyHWBPPVOAJRUPJR-UHFFFAOYSA-N
XLogP0.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
CID 78815263
N-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110370513
2-(2-aminophenyl)-N-prop-2-ynylacetamide
CID 61118028
N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110600989
2-[(2,5-dimethylphenyl)methylsulfonylamino]-N-(2-ethylphenyl)acetamide
CID 22300215
3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
CID 136557825
2-[(2,4-dimethylphenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 112992116
2-[(2-chlorophenyl)methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 22299375
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
2-[(2,6-dimethylphenyl)methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 22301433
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
N-hex-5-ynyl-2-(2-methylphenyl)acetamide
CID 103758083

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide (CID 56787533) is 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNS(=O)(=O)Cc1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide?
The InChIKey is HWBPPVOAJRUPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-8-14-13(16)9-15-19(17,18)10-12-7-5-4-6-11(12)2/h1,4-7,15H,8-10H2,2H3,(H,14,16).
What are the key properties of 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide?
2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide has a molecular weight of 280.35 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 56787533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).