N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C19H18ClFN2O4S — CID 170637885

IUPACN-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NC/C=C/S(=O)(=O)c1ccc(F)cc1Cl)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C19H18ClFN2O4S/c20-15-11-13(21)6-7-17(15)28(26,27)9-3-8-22-18(24)14-10-12-4-1-2-5-16(12)23-19(14)25/h3,6-7,9-11H,1-2,4-5,8H2,(H,22,24)(H,23,25)/b9-3+
InChIKeyCKERWFNATBKZDH-YCRREMRBSA-N
MW424.88 g/mol
LogP2.76
Rot. Bonds5

About N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 170637885) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID170637885
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC NameN-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NC/C=C/S(=O)(=O)c1ccc(F)cc1Cl)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C19H18ClFN2O4S/c20-15-11-13(21)6-7-17(15)28(26,27)9-3-8-22-18(24)14-10-12-4-1-2-5-16(12)23-19(14)25/h3,6-7,9-11H,1-2,4-5,8H2,(H,22,24)(H,23,25)/b9-3+
InChIKeyCKERWFNATBKZDH-YCRREMRBSA-N
XLogP2.76
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 170637885) is N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is O=C(NC/C=C/S(=O)(=O)c1ccc(F)cc1Cl)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is CKERWFNATBKZDH-YCRREMRBSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c20-15-11-13(21)6-7-17(15)28(26,27)9-3-8-22-18(24)14-10-12-4-1-2-5-16(12)23-19(14)25/h3,6-7,9-11H,1-2,4-5,8H2,(H,22,24)(H,23,25)/b9-3+.
What are the key properties of N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 424.88 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-chloro-4-fluorophenyl)sulfonylprop-2-enyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 170637885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).