(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline

C25H27NO2S — CID 164670736

IUPAC(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]3C(=C4CCCCC4)C=C[C@H]32)cc1
InChIInChI=1S/C25H27NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-24-10-6-5-9-20(24)17-23-22(15-16-25(23)26)19-7-3-2-4-8-19/h5-6,9-16,23,25H,2-4,7-8,17H2,1H3/t23-,25+/m0/s1
InChIKeyQXXLWWUDSGJBSX-UKILVPOCSA-N
MW405.56 g/mol
LogP5.56
Rot. Bonds2

About (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline

(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline (PubChem CID 164670736) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline.

Molecular Properties

Compound Name(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
PubChem CID164670736
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]3C(=C4CCCCC4)C=C[C@H]32)cc1
InChIInChI=1S/C25H27NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-24-10-6-5-9-20(24)17-23-22(15-16-25(23)26)19-7-3-2-4-8-19/h5-6,9-16,23,25H,2-4,7-8,17H2,1H3/t23-,25+/m0/s1
InChIKeyQXXLWWUDSGJBSX-UKILVPOCSA-N
XLogP5.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline with MolForge

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Related Compounds

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CID 10519271
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CID 44597020
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
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CID 135053897
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
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CID 7516346
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
N-[(1R,2R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1,2-dihydronaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 59041096
N-[(1-benzylsulfonyl-2,3-dihydroindol-2-yl)methyl]-4-methylbenzenesulfonamide
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(2S)-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline?
The IUPAC name of (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline (CID 164670736) is (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline.
What is the SMILES notation for (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline?
The canonical SMILES for (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline is Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]3C(=C4CCCCC4)C=C[C@H]32)cc1.
What is the InChIKey of (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline?
The InChIKey is QXXLWWUDSGJBSX-UKILVPOCSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-18-11-13-21(14-12-18)29(27,28)26-24-10-6-5-9-20(24)17-23-22(15-16-25(23)26)19-7-3-2-4-8-19/h5-6,9-16,23,25H,2-4,7-8,17H2,1H3/t23-,25+/m0/s1.
What are the key properties of (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline?
(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline has a molecular weight of 405.56 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline is sourced from PubChem (CID 164670736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).