(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one

C26H25NO3S — CID 177419334

IUPAC(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=C[C@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO3S/c1-4-22-23(20-8-6-5-7-9-20)17-26(28)27(25-15-12-19(3)16-24(22)25)31(29,30)21-13-10-18(2)11-14-21/h4-16,22-23H,1,17H2,2-3H3/t22-,23-/m1/s1
InChIKeyRSFWVIYQALXFHC-DHIUTWEWSA-N
MW431.56 g/mol
LogP5.48
Rot. Bonds4

About (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one

(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 177419334) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID177419334
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=C[C@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO3S/c1-4-22-23(20-8-6-5-7-9-20)17-26(28)27(25-15-12-19(3)16-24(22)25)31(29,30)21-13-10-18(2)11-14-21/h4-16,22-23H,1,17H2,2-3H3/t22-,23-/m1/s1
InChIKeyRSFWVIYQALXFHC-DHIUTWEWSA-N
XLogP5.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 139125641
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CID 162399175
(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
CID 91826608
5-methyl-1-(4-methylphenyl)sulfonyl-3H-indol-2-one
CID 71697522
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
CID 15425714
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 177419334) is (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one is C=C[C@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is RSFWVIYQALXFHC-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-4-22-23(20-8-6-5-7-9-20)17-26(28)27(25-15-12-19(3)16-24(22)25)31(29,30)21-13-10-18(2)11-14-21/h4-16,22-23H,1,17H2,2-3H3/t22-,23-/m1/s1.
What are the key properties of (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 431.56 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 177419334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).