4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline

C25H24FNO3S — CID 102587365

IUPAC4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(CCOC3c3cccc(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H24FNO3S/c1-17-9-11-20(12-10-17)31(28,29)27-16-23-21(22-7-2-3-8-24(22)27)13-14-30-25(23)18-5-4-6-19(26)15-18/h2-12,15,21,23,25H,13-14,16H2,1H3
InChIKeyDNVKPZBNQPFKEJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.20
Rot. Bonds3

About 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline

4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline (PubChem CID 102587365) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
PubChem CID102587365
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Name4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(CCOC3c3cccc(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H24FNO3S/c1-17-9-11-20(12-10-17)31(28,29)27-16-23-21(22-7-2-3-8-24(22)27)13-14-30-25(23)18-5-4-6-19(26)15-18/h2-12,15,21,23,25H,13-14,16H2,1H3
InChIKeyDNVKPZBNQPFKEJ-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline with MolForge

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Related Compounds

6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
CID 164626964
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
CID 162673281

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The IUPAC name of 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline (CID 102587365) is 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline.
What is the SMILES notation for 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The canonical SMILES for 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline is Cc1ccc(S(=O)(=O)N2CC3C(CCOC3c3cccc(F)c3)c3ccccc32)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The InChIKey is DNVKPZBNQPFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-17-9-11-20(12-10-17)31(28,29)27-16-23-21(22-7-2-3-8-24(22)27)13-14-30-25(23)18-5-4-6-19(26)15-18/h2-12,15,21,23,25H,13-14,16H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline has a molecular weight of 437.54 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline is sourced from PubChem (CID 102587365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).