4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide

C17H18N2O2S — CID 142771117

IUPAC4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide
SMILESC=CC/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-12-18-13-15-6-4-5-7-17(15)19-22(20,21)16-10-8-14(2)9-11-16/h3-11,13,19H,1,12H2,2H3/b18-13+
InChIKeyJRVADVUQJYCUBB-QGOAFFKASA-N
MW314.41 g/mol
LogP3.40
Rot. Bonds6

About 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide

4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide (PubChem CID 142771117) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide
PubChem CID142771117
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide
SMILESC=CC/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-12-18-13-15-6-4-5-7-17(15)19-22(20,21)16-10-8-14(2)9-11-16/h3-11,13,19H,1,12H2,2H3/b18-13+
InChIKeyJRVADVUQJYCUBB-QGOAFFKASA-N
XLogP3.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide (CID 142771117) is 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide is C=CC/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide?
The InChIKey is JRVADVUQJYCUBB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-12-18-13-15-6-4-5-7-17(15)19-22(20,21)16-10-8-14(2)9-11-16/h3-11,13,19H,1,12H2,2H3/b18-13+.
What are the key properties of 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide?
4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(prop-2-enyliminomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).