(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

C17H15F2NO4S — CID 51544921

IUPAC(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Oc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C17H15F2NO4S/c1-11(21)20-8-2-3-12-9-14(5-7-17(12)20)25(22,23)24-13-4-6-15(18)16(19)10-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyJWKOQUMYHIEUMG-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.03
Rot. Bonds3

About (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (PubChem CID 51544921) has the molecular formula C17H15F2NO4S and a molecular weight of 367.37 g/mol. Its IUPAC name is (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
PubChem CID51544921
Molecular FormulaC17H15F2NO4S
Molecular Weight367.37 g/mol
Exact Mass367.07
IUPAC Name(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Oc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C17H15F2NO4S/c1-11(21)20-8-2-3-12-9-14(5-7-17(12)20)25(22,23)24-13-4-6-15(18)16(19)10-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyJWKOQUMYHIEUMG-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 51544824
(4-methylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526945
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 26528535
1-[6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361632
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
1-acetyl-N-butyl-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361610
1-acetyl-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435716
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The IUPAC name of (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (CID 51544921) is (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The canonical SMILES for (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is CC(=O)N1CCCc2cc(S(=O)(=O)Oc3ccc(F)c(F)c3)ccc21.
What is the InChIKey of (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The InChIKey is JWKOQUMYHIEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4S/c1-11(21)20-8-2-3-12-9-14(5-7-17(12)20)25(22,23)24-13-4-6-15(18)16(19)10-13/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate has a molecular weight of 367.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is sourced from PubChem (CID 51544921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).