ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

C20H20FNO5S — CID 169107254

IUPACethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C1=O
InChIInChI=1S/C20H20FNO5S/c1-3-27-20(24)16-10-11-22(18-9-6-14(21)12-17(18)19(16)23)28(25,26)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3
InChIKeyBWBQNVFQNZMZOX-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.10
Rot. Bonds4

About ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 169107254) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID169107254
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Nameethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C1=O
InChIInChI=1S/C20H20FNO5S/c1-3-27-20(24)16-10-11-22(18-9-6-14(21)12-17(18)19(16)23)28(25,26)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3
InChIKeyBWBQNVFQNZMZOX-UHFFFAOYSA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
2-[1-(4-chlorophenyl)sulfonyl-6-fluoro-4-oxo-2,3-dihydroquinolin-3-yl]-2-oxoacetic acid
CID 123606327
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
1-(4-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydroquinolin-4-one
CID 67505503
ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate
CID 124927417
6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
CID 14422762
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (CID 169107254) is ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2C1=O.
What is the InChIKey of ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is BWBQNVFQNZMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-3-27-20(24)16-10-11-22(18-9-6-14(21)12-17(18)19(16)23)28(25,26)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3.
What are the key properties of ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 169107254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).