N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

C24H29N3O4S — CID 53122334

IUPACN-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-18-8-10-20(11-9-18)25-23(28)17-27-22-13-12-21(16-19(22)6-5-7-24(27)29)32(30,31)26-14-3-4-15-26/h8-13,16H,2-7,14-15,17H2,1H3,(H,25,28)
InChIKeyLKJOVXSUVBTHJM-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.34
Rot. Bonds6

About N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 53122334) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID53122334
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-18-8-10-20(11-9-18)25-23(28)17-27-22-13-12-21(16-19(22)6-5-7-24(27)29)32(30,31)26-14-3-4-15-26/h8-13,16H,2-7,14-15,17H2,1H3,(H,25,28)
InChIKeyLKJOVXSUVBTHJM-UHFFFAOYSA-N
XLogP3.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
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-(3,4-dimethylphenyl)acetamide
CID 53122542
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20958734
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
CID 53122515
N-(3-chloro-2-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122343
N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122362
N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122364
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 20958737
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 53122555

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 53122334) is N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is LKJOVXSUVBTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-18-8-10-20(11-9-18)25-23(28)17-27-22-13-12-21(16-19(22)6-5-7-24(27)29)32(30,31)26-14-3-4-15-26/h8-13,16H,2-7,14-15,17H2,1H3,(H,25,28).
What are the key properties of N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 53122334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).