2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide

C17H14N2O2S — CID 3747038

IUPAC2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1S(=O)c1ccccc1C#N
InChIInChI=1S/C17H14N2O2S/c1-2-11-19-17(20)14-8-4-6-10-16(14)22(21)15-9-5-3-7-13(15)12-18/h2-10H,1,11H2,(H,19,20)
InChIKeyKTPBNJAAAOXVDG-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.64
Rot. Bonds5

About 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide

2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide (PubChem CID 3747038) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide
PubChem CID3747038
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1S(=O)c1ccccc1C#N
InChIInChI=1S/C17H14N2O2S/c1-2-11-19-17(20)14-8-4-6-10-16(14)22(21)15-9-5-3-7-13(15)12-18/h2-10H,1,11H2,(H,19,20)
InChIKeyKTPBNJAAAOXVDG-UHFFFAOYSA-N
XLogP2.64
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide (CID 3747038) is 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1S(=O)c1ccccc1C#N.
What is the InChIKey of 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide?
The InChIKey is KTPBNJAAAOXVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-2-11-19-17(20)14-8-4-6-10-16(14)22(21)15-9-5-3-7-13(15)12-18/h2-10H,1,11H2,(H,19,20).
What are the key properties of 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide?
2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide has a molecular weight of 310.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfinyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 3747038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).