5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one

C21H17NO3S — CID 602095

IUPAC5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H17NO3S/c1-15-10-12-16(13-11-15)26(24,25)22-14-21(23)19-8-3-2-6-17(19)18-7-4-5-9-20(18)22/h2-13H,14H2,1H3
InChIKeyKCIOJLFKVQHRPU-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.05
Rot. Bonds2

About 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one

5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one (PubChem CID 602095) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one
PubChem CID602095
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H17NO3S/c1-15-10-12-16(13-11-15)26(24,25)22-14-21(23)19-8-3-2-6-17(19)18-7-4-5-9-20(18)22/h2-13H,14H2,1H3
InChIKeyKCIOJLFKVQHRPU-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one (CID 602095) is 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one is Cc1ccc(S(=O)(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one?
The InChIKey is KCIOJLFKVQHRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-15-10-12-16(13-11-15)26(24,25)22-14-21(23)19-8-3-2-6-17(19)18-7-4-5-9-20(18)22/h2-13H,14H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one?
5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one has a molecular weight of 363.44 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-6H-benzo[d][1]benzazepin-7-one is sourced from PubChem (CID 602095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).