2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide

C24H25FN2O4S — CID 68513097

IUPAC2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide
SMILESC=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C24H25FN2O4S/c1-3-7-21(23(28)26-32(30,31)15-14-18-8-5-4-6-9-18)24(29)27-17(2)10-11-19-16-20(25)12-13-22(19)27/h3-6,8-9,12-17,21H,1,7,10-11H2,2H3,(H,26,28)/b15-14+
InChIKeyBFTDJVSEOZLQKK-CCEZHUSRSA-N
MW456.54 g/mol
LogP3.80
Rot. Bonds7

About 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide

2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide (PubChem CID 68513097) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide.

Molecular Properties

Compound Name2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide
PubChem CID68513097
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide
SMILESC=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C24H25FN2O4S/c1-3-7-21(23(28)26-32(30,31)15-14-18-8-5-4-6-9-18)24(29)27-17(2)10-11-19-16-20(25)12-13-22(19)27/h3-6,8-9,12-17,21H,1,7,10-11H2,2H3,(H,26,28)/b15-14+
InChIKeyBFTDJVSEOZLQKK-CCEZHUSRSA-N
XLogP3.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide?
The IUPAC name of 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide (CID 68513097) is 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide.
What is the SMILES notation for 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide?
The canonical SMILES for 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide is C=CCC(C(=O)NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1c2ccc(F)cc2CCC1C.
What is the InChIKey of 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide?
The InChIKey is BFTDJVSEOZLQKK-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-3-7-21(23(28)26-32(30,31)15-14-18-8-5-4-6-9-18)24(29)27-17(2)10-11-19-16-20(25)12-13-22(19)27/h3-6,8-9,12-17,21H,1,7,10-11H2,2H3,(H,26,28)/b15-14+.
What are the key properties of 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide?
2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide has a molecular weight of 456.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide is sourced from PubChem (CID 68513097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).