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

C26H33N3O5S — CID 53122555

IUPAC2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H33N3O5S/c1-19-10-13-24(34-2)22(16-19)27-25(30)18-29-23-12-11-21(17-20(23)8-7-9-26(29)31)35(32,33)28-14-5-3-4-6-15-28/h10-13,16-17H,3-9,14-15,18H2,1-2H3,(H,27,30)
InChIKeyDEMKSXZXBWFZDO-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.88
Rot. Bonds6

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

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 53122555) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID53122555
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C26H33N3O5S/c1-19-10-13-24(34-2)22(16-19)27-25(30)18-29-23-12-11-21(17-20(23)8-7-9-26(29)31)35(32,33)28-14-5-3-4-6-15-28/h10-13,16-17H,3-9,14-15,18H2,1-2H3,(H,27,30)
InChIKeyDEMKSXZXBWFZDO-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dimethylphenyl)acetamide
CID 53122542
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 20958737
N-(3-chloro-4-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122344
N-(2-methylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794705
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122362
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
CID 53122515
2-(2,5-dioxopyrrolidin-1-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9006752
2-[3,3-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-2-oxoindol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50767589

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-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 53122555) is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is DEMKSXZXBWFZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-19-10-13-24(34-2)22(16-19)27-25(30)18-29-23-12-11-21(17-20(23)8-7-9-26(29)31)35(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-(2-methoxy-5-methylphenyl)acetamide?
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 499.63 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 53122555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).