2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid

C14H15FN2O5S — CID 154744217

IUPAC2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)C(=O)O
InChIInChI=1S/C14H15FN2O5S/c1-2-3-10(14(19)20)17-23(21,22)12-6-8-4-5-13(18)16-11(8)7-9(12)15/h2,6-7,10,17H,1,3-5H2,(H,16,18)(H,19,20)
InChIKeyPGHBERVXUYIGER-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.02
Rot. Bonds6

About 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid

2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid (PubChem CID 154744217) has the molecular formula C14H15FN2O5S and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid
PubChem CID154744217
Molecular FormulaC14H15FN2O5S
Molecular Weight342.35 g/mol
Exact Mass342.07
IUPAC Name2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)C(=O)O
InChIInChI=1S/C14H15FN2O5S/c1-2-3-10(14(19)20)17-23(21,22)12-6-8-4-5-13(18)16-11(8)7-9(12)15/h2,6-7,10,17H,1,3-5H2,(H,16,18)(H,19,20)
InChIKeyPGHBERVXUYIGER-UHFFFAOYSA-N
XLogP1.02
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 47213624
(2R)-2-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755907
7-fluoro-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 146143545
N,N-diethyl-4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]benzamide
CID 55731159
N-[1-(2,5-dimethoxyphenyl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55730968
N-(3-bromo-4-methylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55896457
N-(4-chloro-3-methylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 46925987
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
CID 43453281
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]hexanoic acid
CID 16762964
N-[(3-chlorophenyl)methyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55874005
7-fluoro-N-(2-methoxy-5-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55731030
N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55903441

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid?
The IUPAC name of 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid (CID 154744217) is 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid is C=CCC(NS(=O)(=O)c1cc2c(cc1F)NC(=O)CC2)C(=O)O.
What is the InChIKey of 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid?
The InChIKey is PGHBERVXUYIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5S/c1-2-3-10(14(19)20)17-23(21,22)12-6-8-4-5-13(18)16-11(8)7-9(12)15/h2,6-7,10,17H,1,3-5H2,(H,16,18)(H,19,20).
What are the key properties of 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid?
2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid has a molecular weight of 342.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 154744217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).