2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide

C26H33N3O4S — CID 53122542

IUPAC2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1C
InChIInChI=1S/C26H33N3O4S/c1-19-10-11-22(16-20(19)2)27-25(30)18-29-24-13-12-23(17-21(24)8-7-9-26(29)31)34(32,33)28-14-5-3-4-6-15-28/h10-13,16-17H,3-9,14-15,18H2,1-2H3,(H,27,30)
InChIKeyRGTQTGUXDJBZDJ-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.18
Rot. Bonds5

About 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 53122542) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID53122542
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1C
InChIInChI=1S/C26H33N3O4S/c1-19-10-11-22(16-20(19)2)27-25(30)18-29-24-13-12-23(17-21(24)8-7-9-26(29)31)34(32,33)28-14-5-3-4-6-15-28/h10-13,16-17H,3-9,14-15,18H2,1-2H3,(H,27,30)
InChIKeyRGTQTGUXDJBZDJ-UHFFFAOYSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122344
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 20958737
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
CID 53122515
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20958734
N-(3-chloro-2-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122343
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 53122555
N-(3,4-dimethylphenyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794821
2-(3,3-dimethyl-2-oxo-5-piperidin-1-ylsulfonylindol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 50767546
N-(2-methylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794705
N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122362

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide (CID 53122542) is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1C.
What is the InChIKey of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is RGTQTGUXDJBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-10-11-22(16-20(19)2)27-25(30)18-29-24-13-12-23(17-21(24)8-7-9-26(29)31)34(32,33)28-14-5-3-4-6-15-28/h10-13,16-17H,3-9,14-15,18H2,1-2H3,(H,27,30).
What are the key properties of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 483.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 53122542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).