N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C19H19FN2O4S — CID 170637909

IUPACN-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NC/C=C(\F)S(=O)(=O)c1ccccc1)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C19H19FN2O4S/c20-17(27(25,26)14-7-2-1-3-8-14)10-11-21-18(23)15-12-13-6-4-5-9-16(13)22-19(15)24/h1-3,7-8,10,12H,4-6,9,11H2,(H,21,23)(H,22,24)/b17-10+
InChIKeyXWHQWXVEYMHXGS-LICLKQGHSA-N
MW390.44 g/mol
LogP2.27
Rot. Bonds5

About N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 170637909) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID170637909
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC NameN-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NC/C=C(\F)S(=O)(=O)c1ccccc1)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C19H19FN2O4S/c20-17(27(25,26)14-7-2-1-3-8-14)10-11-21-18(23)15-12-13-6-4-5-9-16(13)22-19(15)24/h1-3,7-8,10,12H,4-6,9,11H2,(H,21,23)(H,22,24)/b17-10+
InChIKeyXWHQWXVEYMHXGS-LICLKQGHSA-N
XLogP2.27
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 170637909) is N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is O=C(NC/C=C(\F)S(=O)(=O)c1ccccc1)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is XWHQWXVEYMHXGS-LICLKQGHSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-17(27(25,26)14-7-2-1-3-8-14)10-11-21-18(23)15-12-13-6-4-5-9-16(13)22-19(15)24/h1-3,7-8,10,12H,4-6,9,11H2,(H,21,23)(H,22,24)/b17-10+.
What are the key properties of N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzenesulfonyl)-3-fluoroprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 170637909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).