7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one

C19H19NO5S — CID 102097773

IUPAC7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)CC(=O)C=C2
InChIInChI=1S/C19H19NO5S/c1-13-4-8-16(9-5-13)26(22,23)20-12-15(21)7-6-14-10-18(24-2)19(25-3)11-17(14)20/h4-11H,12H2,1-3H3
InChIKeyQIYWQBRLDCCBOI-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.80
Rot. Bonds4

About 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one

7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one (PubChem CID 102097773) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one
PubChem CID102097773
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)CC(=O)C=C2
InChIInChI=1S/C19H19NO5S/c1-13-4-8-16(9-5-13)26(22,23)20-12-15(21)7-6-14-10-18(24-2)19(25-3)11-17(14)20/h4-11H,12H2,1-3H3
InChIKeyQIYWQBRLDCCBOI-UHFFFAOYSA-N
XLogP2.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxyphenyl)methylidene]-1,4-bis-(4-methylphenyl)sulfonyl-2H-quinoxaline
CID 91314211
3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 102414401
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 59442060
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
CID 102109813
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one?
The IUPAC name of 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one (CID 102097773) is 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one.
What is the SMILES notation for 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one?
The canonical SMILES for 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one is COc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)CC(=O)C=C2.
What is the InChIKey of 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one?
The InChIKey is QIYWQBRLDCCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13-4-8-16(9-5-13)26(22,23)20-12-15(21)7-6-14-10-18(24-2)19(25-3)11-17(14)20/h4-11H,12H2,1-3H3.
What are the key properties of 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one?
7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one has a molecular weight of 373.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one is sourced from PubChem (CID 102097773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).