N-benzyl-N-prop-2-ynylethenesulfonamide

C12H13NO2S — CID 42628496

IUPACN-benzyl-N-prop-2-ynylethenesulfonamide
SMILESC#CCN(Cc1ccccc1)S(=O)(=O)C=C
InChIInChI=1S/C12H13NO2S/c1-3-10-13(16(14,15)4-2)11-12-8-6-5-7-9-12/h1,4-9H,2,10-11H2
InChIKeyRRHKKOFPAJICLY-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.60
Rot. Bonds5

About N-benzyl-N-prop-2-ynylethenesulfonamide

N-benzyl-N-prop-2-ynylethenesulfonamide (PubChem CID 42628496) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-benzyl-N-prop-2-ynylethenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-prop-2-ynylethenesulfonamide
PubChem CID42628496
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-benzyl-N-prop-2-ynylethenesulfonamide
SMILESC#CCN(Cc1ccccc1)S(=O)(=O)C=C
InChIInChI=1S/C12H13NO2S/c1-3-10-13(16(14,15)4-2)11-12-8-6-5-7-9-12/h1,4-9H,2,10-11H2
InChIKeyRRHKKOFPAJICLY-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-prop-2-ynylethenesulfonamide?
The IUPAC name of N-benzyl-N-prop-2-ynylethenesulfonamide (CID 42628496) is N-benzyl-N-prop-2-ynylethenesulfonamide.
What is the SMILES notation for N-benzyl-N-prop-2-ynylethenesulfonamide?
The canonical SMILES for N-benzyl-N-prop-2-ynylethenesulfonamide is C#CCN(Cc1ccccc1)S(=O)(=O)C=C.
What is the InChIKey of N-benzyl-N-prop-2-ynylethenesulfonamide?
The InChIKey is RRHKKOFPAJICLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-10-13(16(14,15)4-2)11-12-8-6-5-7-9-12/h1,4-9H,2,10-11H2.
What are the key properties of N-benzyl-N-prop-2-ynylethenesulfonamide?
N-benzyl-N-prop-2-ynylethenesulfonamide has a molecular weight of 235.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-prop-2-ynylethenesulfonamide is sourced from PubChem (CID 42628496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).