(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide

C16H11F3N2O4S — CID 60554507

IUPAC(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)o1
InChIInChI=1S/C16H11F3N2O4S/c1-10-2-4-12(25-10)5-7-15(22)21-26(23,24)14-6-3-11(9-20)8-13(14)16(17,18)19/h2-8H,1H3,(H,21,22)/b7-5+
InChIKeyMRQSXRPYZLUDEK-FNORWQNLSA-N
MW384.34 g/mol
LogP3.00
Rot. Bonds4

About (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 60554507) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID60554507
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)o1
InChIInChI=1S/C16H11F3N2O4S/c1-10-2-4-12(25-10)5-7-15(22)21-26(23,24)14-6-3-11(9-20)8-13(14)16(17,18)19/h2-8H,1H3,(H,21,22)/b7-5+
InChIKeyMRQSXRPYZLUDEK-FNORWQNLSA-N
XLogP3.00
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide (CID 60554507) is (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)o1.
What is the InChIKey of (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is MRQSXRPYZLUDEK-FNORWQNLSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-10-2-4-12(25-10)5-7-15(22)21-26(23,24)14-6-3-11(9-20)8-13(14)16(17,18)19/h2-8H,1H3,(H,21,22)/b7-5+.
What are the key properties of (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 384.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 60554507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).