2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

C21H23N3O6S — CID 71825462

IUPAC2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C=C2
InChIInChI=1S/C21H23N3O6S/c1-29-18-9-15-7-8-24(21(26)11-16(15)10-19(18)30-2)13-20(25)23-12-14-3-5-17(6-4-14)31(22,27)28/h3-10H,11-13H2,1-2H3,(H,23,25)(H2,22,27,28)
InChIKeyCWJVWIBGKLEFFA-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.02
Rot. Bonds7

About 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide (PubChem CID 71825462) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
PubChem CID71825462
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C=C2
InChIInChI=1S/C21H23N3O6S/c1-29-18-9-15-7-8-24(21(26)11-16(15)10-19(18)30-2)13-20(25)23-12-14-3-5-17(6-4-14)31(22,27)28/h3-10H,11-13H2,1-2H3,(H,23,25)(H2,22,27,28)
InChIKeyCWJVWIBGKLEFFA-UHFFFAOYSA-N
XLogP1.02
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 75489109
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 71826016
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 125427756
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide
CID 71702956
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42985007
3-(2,3-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 22108283
N-[(4-sulfamoylphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 17419772
2-methoxy-4,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761535
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
4-methoxy-2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110763175

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide (CID 71825462) is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The canonical SMILES for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide is COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C=C2.
What is the InChIKey of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The InChIKey is CWJVWIBGKLEFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-29-18-9-15-7-8-24(21(26)11-16(15)10-19(18)30-2)13-20(25)23-12-14-3-5-17(6-4-14)31(22,27)28/h3-10H,11-13H2,1-2H3,(H,23,25)(H2,22,27,28).
What are the key properties of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide is sourced from PubChem (CID 71825462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).