(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide

C19H19NO3S — CID 90553146

IUPAC(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCOc1ccc(C#CCNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-16-5-7-18(8-6-16)13-15-24(21,22)20-14-3-4-17-9-11-19(23-2)12-10-17/h5-13,15,20H,14H2,1-2H3/b15-13+
InChIKeyFLCUQCAKYCQLFU-FYWRMAATSA-N
MW341.43 g/mol
LogP2.95
Rot. Bonds5

About (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide

(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide (PubChem CID 90553146) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
PubChem CID90553146
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCOc1ccc(C#CCNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19NO3S/c1-16-5-7-18(8-6-16)13-15-24(21,22)20-14-3-4-17-9-11-19(23-2)12-10-17/h5-13,15,20H,14H2,1-2H3/b15-13+
InChIKeyFLCUQCAKYCQLFU-FYWRMAATSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide (CID 90553146) is (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide is COc1ccc(C#CCNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide?
The InChIKey is FLCUQCAKYCQLFU-FYWRMAATSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-16-5-7-18(8-6-16)13-15-24(21,22)20-14-3-4-17-9-11-19(23-2)12-10-17/h5-13,15,20H,14H2,1-2H3/b15-13+.
What are the key properties of (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide?
(E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(4-methylphenyl)ethenesulfonamide is sourced from PubChem (CID 90553146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).