5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one

C25H25NO3S — CID 155907249

IUPAC5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)c3ccccc3C(C)(C)C2=O)cc1
InChIInChI=1S/C25H25NO3S/c1-18-13-15-20(16-14-18)30(28,29)26-17-22(19-9-5-4-6-10-19)21-11-7-8-12-23(21)25(2,3)24(26)27/h4-16,22H,17H2,1-3H3
InChIKeyILVOMPFHGVYIMK-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.64
Rot. Bonds3

About 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one

5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one (PubChem CID 155907249) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
PubChem CID155907249
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)c3ccccc3C(C)(C)C2=O)cc1
InChIInChI=1S/C25H25NO3S/c1-18-13-15-20(16-14-18)30(28,29)26-17-22(19-9-5-4-6-10-19)21-11-7-8-12-23(21)25(2,3)24(26)27/h4-16,22H,17H2,1-3H3
InChIKeyILVOMPFHGVYIMK-UHFFFAOYSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907297
4,5-bis(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyridin-6-one
CID 155907206
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907261
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one?
The IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one (CID 155907249) is 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one?
The canonical SMILES for 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)c3ccccc3C(C)(C)C2=O)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one?
The InChIKey is ILVOMPFHGVYIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-18-13-15-20(16-14-18)30(28,29)26-17-22(19-9-5-4-6-10-19)21-11-7-8-12-23(21)25(2,3)24(26)27/h4-16,22H,17H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one?
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one has a molecular weight of 419.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one is sourced from PubChem (CID 155907249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).