4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide

C13H15NO2S — CID 7099150

IUPAC4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h1,5-9H,2,10-11H2,3H3
InChIKeyQITLNHICIUWDTD-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.80
Rot. Bonds5

About 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 7099150) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID7099150
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h1,5-9H,2,10-11H2,3H3
InChIKeyQITLNHICIUWDTD-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide (CID 7099150) is 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is QITLNHICIUWDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h1,5-9H,2,10-11H2,3H3.
What are the key properties of 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 249.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-prop-2-enyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 7099150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).