(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one

C20H25NO4S — CID 11667938

IUPAC(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3=C[C@H]4CCOC(=O)[C@H]4C[C@H]3CC2)cc1
InChIInChI=1S/C20H25NO4S/c1-14-2-4-18(5-3-14)26(23,24)21-9-6-15-12-17-8-11-25-20(22)19(17)13-16(15)7-10-21/h2-5,12,16-17,19H,6-11,13H2,1H3/t16-,17-,19+/m1/s1
InChIKeyUTRKAYHDJTVMIQ-LMMKCTJWSA-N
MW375.49 g/mol
LogP2.91
Rot. Bonds2

About (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one

(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one (PubChem CID 11667938) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one.

Molecular Properties

Compound Name(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one
PubChem CID11667938
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCC3=C[C@H]4CCOC(=O)[C@H]4C[C@H]3CC2)cc1
InChIInChI=1S/C20H25NO4S/c1-14-2-4-18(5-3-14)26(23,24)21-9-6-15-12-17-8-11-25-20(22)19(17)13-16(15)7-10-21/h2-5,12,16-17,19H,6-11,13H2,1H3/t16-,17-,19+/m1/s1
InChIKeyUTRKAYHDJTVMIQ-LMMKCTJWSA-N
XLogP2.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one with MolForge

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Related Compounds

Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
4-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 10452813
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
3-[4-(Azepane-1-sulfonyl)phenyl]propanoic acid
CID 2554519
(6-Fluoro-6-methylheptyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 176437260
6-Fluoro-3-(4-methylphenyl)sulfonyl-7-oxa-3-azabicyclo[4.3.1]decan-8-one
CID 177851407
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
trans-3-(4-{[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-methyl}-cyclohexyl)-propionic acid methyl ester
CID 69285968
Methyl 1-(4-phenylphenyl)sulfonylpiperidine-4-carboxylate
CID 45029345
Methyl 1-[(4-methylphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylate
CID 1267900

Frequently Asked Questions

What is the IUPAC name of (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one?
The IUPAC name of (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one (CID 11667938) is (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one.
What is the SMILES notation for (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one?
The canonical SMILES for (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one is Cc1ccc(S(=O)(=O)N2CCC3=C[C@H]4CCOC(=O)[C@H]4C[C@H]3CC2)cc1.
What is the InChIKey of (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one?
The InChIKey is UTRKAYHDJTVMIQ-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-2-4-18(5-3-14)26(23,24)21-9-6-15-12-17-8-11-25-20(22)19(17)13-16(15)7-10-21/h2-5,12,16-17,19H,6-11,13H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one?
(4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one has a molecular weight of 375.49 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS,11aS)-8-(4-methylphenyl)sulfonyl-3,4,4a,6,7,9,10,10a,11,11a-decahydropyrano[3,4-h][3]benzazepin-1-one is sourced from PubChem (CID 11667938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).