4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide

C18H20N2O3S — CID 2260550

IUPAC4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-13-19-18(21)16-9-11-17(12-10-16)20(24(2,22)23)14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,19,21)
InChIKeyPJVJXVSDFGGSSK-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds7

About 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide

4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide (PubChem CID 2260550) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide
PubChem CID2260550
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-13-19-18(21)16-9-11-17(12-10-16)20(24(2,22)23)14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,19,21)
InChIKeyPJVJXVSDFGGSSK-UHFFFAOYSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
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 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide (CID 2260550) is 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide?
The InChIKey is PJVJXVSDFGGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-13-19-18(21)16-9-11-17(12-10-16)20(24(2,22)23)14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,19,21).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide?
4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide has a molecular weight of 344.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 2260550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).