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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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).