1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline

C15H13BrClFN2O2S — CID 4729991

IUPAC1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C15H13BrClFN2O2S/c1-9-2-3-10-6-11(18)4-5-14(10)20(9)23(21,22)12-7-13(16)15(17)19-8-12/h4-9H,2-3H2,1H3
InChIKeyRLJHPXRXCJJVQW-UHFFFAOYSA-N
MW419.70 g/mol
LogP4.17
Rot. Bonds2

About 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline

1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline (PubChem CID 4729991) has the molecular formula C15H13BrClFN2O2S and a molecular weight of 419.70 g/mol. Its IUPAC name is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
PubChem CID4729991
Molecular FormulaC15H13BrClFN2O2S
Molecular Weight419.70 g/mol
Exact Mass417.96
IUPAC Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2cc(F)ccc2N1S(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C15H13BrClFN2O2S/c1-9-2-3-10-6-11(18)4-5-14(10)20(9)23(21,22)12-7-13(16)15(17)19-8-12/h4-9H,2-3H2,1H3
InChIKeyRLJHPXRXCJJVQW-UHFFFAOYSA-N
XLogP4.17
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydroindole
CID 1034220
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
6-fluoro-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 3786582
1-(5-bromothiophen-2-yl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 19682834
1-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 19682833
6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526437
5-chloro-N-[4-[[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]thiophene-2-sulfonamide
CID 29056874
5-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 86231559
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea
CID 25237642
5-bromo-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239524
1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione
CID 161266901
4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 17374314

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline (CID 4729991) is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline is CC1CCc2cc(F)ccc2N1S(=O)(=O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is RLJHPXRXCJJVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN2O2S/c1-9-2-3-10-6-11(18)4-5-14(10)20(9)23(21,22)12-7-13(16)15(17)19-8-12/h4-9H,2-3H2,1H3.
What are the key properties of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline?
1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 419.70 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 4729991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).