ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate

C21H23NO4S — CID 11079549

IUPACethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)15-17-7-6-14-22(20-9-5-4-8-19(17)20)27(24,25)18-12-10-16(2)11-13-18/h4-5,8-13,15H,3,6-7,14H2,1-2H3/b17-15+
InChIKeyOAYZXISHZBANHH-BMRADRMJSA-N
MW385.49 g/mol
LogP3.93
Rot. Bonds4

About ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate

ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate (PubChem CID 11079549) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
PubChem CID11079549
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)15-17-7-6-14-22(20-9-5-4-8-19(17)20)27(24,25)18-12-10-16(2)11-13-18/h4-5,8-13,15H,3,6-7,14H2,1-2H3/b17-15+
InChIKeyOAYZXISHZBANHH-BMRADRMJSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.93
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

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
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
CID 139051300
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
CID 139185272
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate (CID 11079549) is ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate is CCOC(=O)/C=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate?
The InChIKey is OAYZXISHZBANHH-BMRADRMJSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-21(23)15-17-7-6-14-22(20-9-5-4-8-19(17)20)27(24,25)18-12-10-16(2)11-13-18/h4-5,8-13,15H,3,6-7,14H2,1-2H3/b17-15+.
What are the key properties of ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate?
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate has a molecular weight of 385.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate is sourced from PubChem (CID 11079549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).