N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C23H28N4O4S — CID 46282119

About N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46282119) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• PubChem CID: 46282119
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• SMILES: CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
• InChI: InChI=1S/C23H28N4O4S/c1-25(17-23(29)27-14-12-26(13-15-27)19-7-3-2-4-8-19)32(30,31)20-10-11-21-18(16-20)6-5-9-22(28)24-21/h2-4,7-8,10-11,16H,5-6,9,12-15,17H2,1H3,(H,24,28)
• InChIKey: RZVGIRSNOZJPKB-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The IUPAC name of N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46282119) is N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

What is the SMILES notation for N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The canonical SMILES for N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.

What is the InChIKey of N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The InChIKey is RZVGIRSNOZJPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-25(17-23(29)27-14-12-26(13-15-27)19-7-3-2-4-8-19)32(30,31)20-10-11-21-18(16-20)6-5-9-22(28)24-21/h2-4,7-8,10-11,16H,5-6,9,12-15,17H2,1H3,(H,24,28).

What are the key properties of N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46282119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).