(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one

C20H22N2O3S — CID 130249167

IUPAC(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C\N(C)C)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N2O3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-12-16(14-21(2)3)20(23)18-6-4-5-7-19(18)22/h4-11,14H,12-13H2,1-3H3/b16-14+
InChIKeyGBULOYRTNLFQBW-JQIJEIRASA-N
MW370.47 g/mol
LogP3.22
Rot. Bonds3

About (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one

(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one (PubChem CID 130249167) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
PubChem CID130249167
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C\N(C)C)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N2O3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-12-16(14-21(2)3)20(23)18-6-4-5-7-19(18)22/h4-11,14H,12-13H2,1-3H3/b16-14+
InChIKeyGBULOYRTNLFQBW-JQIJEIRASA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene
CID 11385351
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one (CID 130249167) is (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one is Cc1ccc(S(=O)(=O)N2CC/C(=C\N(C)C)C(=O)c3ccccc32)cc1.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The InChIKey is GBULOYRTNLFQBW-JQIJEIRASA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-15-8-10-17(11-9-15)26(24,25)22-13-12-16(14-21(2)3)20(23)18-6-4-5-7-19(18)22/h4-11,14H,12-13H2,1-3H3/b16-14+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one has a molecular weight of 370.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one is sourced from PubChem (CID 130249167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).