(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide

C25H31N3O4S — CID 92723457

About (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide

(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92723457) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92723457
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1
• InChI: InChI=1S/C25H31N3O4S/c1-2-27(17-19-8-4-3-5-9-19)25(30)21-11-7-15-28(18-21)33(31,32)22-13-14-23-20(16-22)10-6-12-24(29)26-23/h3-5,8-9,13-14,16,21H,2,6-7,10-12,15,17-18H2,1H3,(H,26,29)/t21-/m1/s1
• InChIKey: MSLZLXHPHXZXIY-OAQYLSRUSA-N
• XLogP: 3.41
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 92723457) is (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide is CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1.

What is the InChIKey of (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is MSLZLXHPHXZXIY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-27(17-19-8-4-3-5-9-19)25(30)21-11-7-15-28(18-21)33(31,32)22-13-14-23-20(16-22)10-6-12-24(29)26-23/h3-5,8-9,13-14,16,21H,2,6-7,10-12,15,17-18H2,1H3,(H,26,29)/t21-/m1/s1.

What are the key properties of (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide?

(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).