3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide

C31H35ClN4O4S — CID 123628766

About 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide

3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 123628766) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
• PubChem CID: 123628766
• Molecular Formula: C31H35ClN4O4S
• Molecular Weight: 595.17 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
• SMILES: COCCCNS(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCC3)c(Cl)c1)c1ccccc1)C(=O)N2
• InChI: InChI=1S/C31H35ClN4O4S/c1-40-18-8-15-33-41(38,39)25-13-14-28-26(20-25)29(31(37)35-28)30(22-9-4-2-5-10-22)34-24-12-11-23(27(32)19-24)21-36-16-6-3-7-17-36/h2,4-5,9-14,19-20,29,33H,3,6-8,15-18,21H2,1H3,(H,35,37)/b34-30+
• InChIKey: FGVIXBFRLZOLIT-VBMGMRCRSA-N
• XLogP: 5.50
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.17
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The IUPAC name of 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 123628766) is 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The canonical SMILES for 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide is COCCCNS(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCC3)c(Cl)c1)c1ccccc1)C(=O)N2.

What is the InChIKey of 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The InChIKey is FGVIXBFRLZOLIT-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c1-40-18-8-15-33-41(38,39)25-13-14-28-26(20-25)29(31(37)35-28)30(22-9-4-2-5-10-22)34-24-12-11-23(27(32)19-24)21-36-16-6-3-7-17-36/h2,4-5,9-14,19-20,29,33H,3,6-8,15-18,21H2,1H3,(H,35,37)/b34-30+.

What are the key properties of 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 595.17 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-N-(3-methoxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123628766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).