N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide

C18H16N2O3S — CID 2063376

IUPACN-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-3-9-17(10-4-13)24(22,23)18(12-19)11-15-5-7-16(8-6-15)20-14(2)21/h3-11H,1-2H3,(H,20,21)/b18-11+
InChIKeyIYIRQOTXCCWTCV-WOJGMQOQSA-N
MW340.40 g/mol
LogP3.29
Rot. Bonds4

About N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide

N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide (PubChem CID 2063376) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide
PubChem CID2063376
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-3-9-17(10-4-13)24(22,23)18(12-19)11-15-5-7-16(8-6-15)20-14(2)21/h3-11H,1-2H3,(H,20,21)/b18-11+
InChIKeyIYIRQOTXCCWTCV-WOJGMQOQSA-N
XLogP3.29
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide (CID 2063376) is N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide?
The InChIKey is IYIRQOTXCCWTCV-WOJGMQOQSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-3-9-17(10-4-13)24(22,23)18(12-19)11-15-5-7-16(8-6-15)20-14(2)21/h3-11H,1-2H3,(H,20,21)/b18-11+.
What are the key properties of N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide?
N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide has a molecular weight of 340.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]phenyl]acetamide is sourced from PubChem (CID 2063376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).