(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one

C18H17NO4S — CID 101430135

IUPAC(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)O[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)19-11-13-10-17(20)23-18(13)15-4-2-3-5-16(15)19/h2-9,13,18H,10-11H2,1H3/t13-,18-/m0/s1
InChIKeyYJALJLCQEQAHDO-UGSOOPFHSA-N
MW343.40 g/mol
LogP2.81
Rot. Bonds2

About (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one

(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one (PubChem CID 101430135) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one.

Molecular Properties

Compound Name(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
PubChem CID101430135
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)O[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)19-11-13-10-17(20)23-18(13)15-4-2-3-5-16(15)19/h2-9,13,18H,10-11H2,1H3/t13-,18-/m0/s1
InChIKeyYJALJLCQEQAHDO-UGSOOPFHSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one with MolForge

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Related Compounds

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CID 102589599
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
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3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
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(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
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1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
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(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one?
The IUPAC name of (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one (CID 101430135) is (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one.
What is the SMILES notation for (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one?
The canonical SMILES for (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)O[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one?
The InChIKey is YJALJLCQEQAHDO-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-6-8-14(9-7-12)24(21,22)19-11-13-10-17(20)23-18(13)15-4-2-3-5-16(15)19/h2-9,13,18H,10-11H2,1H3/t13-,18-/m0/s1.
What are the key properties of (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one?
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one has a molecular weight of 343.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one is sourced from PubChem (CID 101430135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).