N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide

C22H27N3O4S — CID 46282286

About N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide

N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide (PubChem CID 46282286) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
• PubChem CID: 46282286
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
• SMILES: Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
• InChI: InChI=1S/C22H27N3O4S/c1-16-5-7-17(8-6-16)11-13-23-21(26)12-14-24-30(28,29)19-9-10-20-18(15-19)3-2-4-22(27)25-20/h5-10,15,24H,2-4,11-14H2,1H3,(H,23,26)(H,25,27)
• InChIKey: XKUICPIIGPKCCP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide?

The IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide (CID 46282286) is N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide.

What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide?

The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide is Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1.

What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide?

The InChIKey is XKUICPIIGPKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-5-7-17(8-6-16)11-13-23-21(26)12-14-24-30(28,29)19-9-10-20-18(15-19)3-2-4-22(27)25-20/h5-10,15,24H,2-4,11-14H2,1H3,(H,23,26)(H,25,27).

What are the key properties of N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide?

N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide has a molecular weight of 429.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide is sourced from PubChem (CID 46282286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).