4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide

C17H19NO2S — CID 12910262

IUPAC4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide
SMILESC=CCc1ccccc1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO2S/c1-3-6-15-7-4-5-8-16(15)13-18-21(19,20)17-11-9-14(2)10-12-17/h3-5,7-12,18H,1,6,13H2,2H3
InChIKeyVAGNKQOKERXDNE-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.20
Rot. Bonds6

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

4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide (PubChem CID 12910262) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide
PubChem CID12910262
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide
SMILESC=CCc1ccccc1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO2S/c1-3-6-15-7-4-5-8-16(15)13-18-21(19,20)17-11-9-14(2)10-12-17/h3-5,7-12,18H,1,6,13H2,2H3
InChIKeyVAGNKQOKERXDNE-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-enylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide (CID 12910262) is 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide is C=CCc1ccccc1CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide?
The InChIKey is VAGNKQOKERXDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-6-15-7-4-5-8-16(15)13-18-21(19,20)17-11-9-14(2)10-12-17/h3-5,7-12,18H,1,6,13H2,2H3.
What are the key properties of 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide?
4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-prop-2-enylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 12910262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).