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

C25H25NO3S — CID 102587358

IUPAC6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(CCOC3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H25NO3S/c1-18-11-13-20(14-12-18)30(27,28)26-17-23-21(22-9-5-6-10-24(22)26)15-16-29-25(23)19-7-3-2-4-8-19/h2-14,21,23,25H,15-17H2,1H3
InChIKeyWYTSYISXKZOPRN-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.07
Rot. Bonds3

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

6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline (PubChem CID 102587358) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
PubChem CID102587358
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2CC3C(CCOC3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H25NO3S/c1-18-11-13-20(14-12-18)30(27,28)26-17-23-21(22-9-5-6-10-24(22)26)15-16-29-25(23)19-7-3-2-4-8-19/h2-14,21,23,25H,15-17H2,1H3
InChIKeyWYTSYISXKZOPRN-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587365
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(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
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
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)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
CID 162673281
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline (CID 102587358) is 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline is Cc1ccc(S(=O)(=O)N2CC3C(CCOC3c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
The InChIKey is WYTSYISXKZOPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-18-11-13-20(14-12-18)30(27,28)26-17-23-21(22-9-5-6-10-24(22)26)15-16-29-25(23)19-7-3-2-4-8-19/h2-14,21,23,25H,15-17H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline?
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline has a molecular weight of 419.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline is sourced from PubChem (CID 102587358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).