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

C23H27N3O4S — CID 53122364

IUPACN-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-22(24-16-18-7-2-1-3-8-18)17-26-21-12-11-20(15-19(21)9-6-10-23(26)28)31(29,30)25-13-4-5-14-25/h1-3,7-8,11-12,15H,4-6,9-10,13-14,16-17H2,(H,24,27)
InChIKeyOKDZAYBXEUKECW-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.46
Rot. Bonds6

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

N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 53122364) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID53122364
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-22(24-16-18-7-2-1-3-8-18)17-26-21-12-11-20(15-19(21)9-6-10-23(26)28)31(29,30)25-13-4-5-14-25/h1-3,7-8,11-12,15H,4-6,9-10,13-14,16-17H2,(H,24,27)
InChIKeyOKDZAYBXEUKECW-UHFFFAOYSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 20958718
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
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-(4-fluorophenyl)acetamide
CID 53122528
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
CID 53122515
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
2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide
CID 53122441
2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]-N-(2-phenylethyl)acetamide
CID 50794817
N-benzyl-2-[(2S)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059545
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20958735
N-(2-methylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794705

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 53122364) is N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is OKDZAYBXEUKECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22(24-16-18-7-2-1-3-8-18)17-26-21-12-11-20(15-19(21)9-6-10-23(26)28)31(29,30)25-13-4-5-14-25/h1-3,7-8,11-12,15H,4-6,9-10,13-14,16-17H2,(H,24,27).
What are the key properties of N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 441.55 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 53122364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).