N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

C17H16ClFN2O3S2 — CID 55903441

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCSc3ccc(Cl)cc3)c(F)cc2N1
InChIInChI=1S/C17H16ClFN2O3S2/c18-12-2-4-13(5-3-12)25-8-7-20-26(23,24)16-9-11-1-6-17(22)21-15(11)10-14(16)19/h2-5,9-10,20H,1,6-8H2,(H,21,22)
InChIKeyHYJJDORMOMOKGD-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 55903441) has the molecular formula C17H16ClFN2O3S2 and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID55903441
Molecular FormulaC17H16ClFN2O3S2
Molecular Weight414.91 g/mol
Exact Mass414.03
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCSc3ccc(Cl)cc3)c(F)cc2N1
InChIInChI=1S/C17H16ClFN2O3S2/c18-12-2-4-13(5-3-12)25-8-7-20-26(23,24)16-9-11-1-6-17(22)21-15(11)10-14(16)19/h2-5,9-10,20H,1,6-8H2,(H,21,22)
InChIKeyHYJJDORMOMOKGD-UHFFFAOYSA-N
XLogP3.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55874005
2-oxo-N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 27665585
6-[(4-chlorophenyl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61080517
N-(4-chloro-3-methylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 46925987
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55871143
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 47213624
7-fluoro-2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55905577
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55872711
7-fluoro-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 146143545
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
6-[amino-(4-chlorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457663
N,N-diethyl-4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]benzamide
CID 55731159

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 55903441) is N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCCSc3ccc(Cl)cc3)c(F)cc2N1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is HYJJDORMOMOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S2/c18-12-2-4-13(5-3-12)25-8-7-20-26(23,24)16-9-11-1-6-17(22)21-15(11)10-14(16)19/h2-5,9-10,20H,1,6-8H2,(H,21,22).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 414.91 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 55903441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).