4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile

C21H26N6O6S — CID 25442670

About 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 25442670) has the molecular formula C21H26N6O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
• PubChem CID: 25442670
• Molecular Formula: C21H26N6O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.16
• IUPAC Name: 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1
• InChI: InChI=1S/C21H26N6O6S/c22-14-16-1-3-17(4-2-16)34(31,32)26-7-5-24(6-8-26)15-27-20(29)18(23-21(27)30)13-19(28)25-9-11-33-12-10-25/h1-4,18H,5-13,15H2,(H,23,30)/t18-/m0/s1
• InChIKey: BQZIAMDVKHAKQF-SFHVURJKSA-N
• XLogP: -1.01
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 25442670) is 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1.

What is the InChIKey of 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?

The InChIKey is BQZIAMDVKHAKQF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N6O6S/c22-14-16-1-3-17(4-2-16)34(31,32)26-7-5-24(6-8-26)15-27-20(29)18(23-21(27)30)13-19(28)25-9-11-33-12-10-25/h1-4,18H,5-13,15H2,(H,23,30)/t18-/m0/s1.

What are the key properties of 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?

4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 490.54 g/mol, XLogP of -1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 25442670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).