N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

C36H44N6O4S — CID 123655342

About N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (PubChem CID 123655342) has the molecular formula C36H44N6O4S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
• PubChem CID: 123655342
• Molecular Formula: C36H44N6O4S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.31
• IUPAC Name: N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
• SMILES: O=C1Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2C1/C(=N/c1ccc(N2CCN(CCN3CCCC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C36H44N6O4S/c43-36-34(32-26-31(12-13-33(32)38-36)47(44,45)39-29-14-24-46-25-15-29)35(27-6-2-1-3-7-27)37-28-8-10-30(11-9-28)42-22-20-41(21-23-42)19-18-40-16-4-5-17-40/h1-3,6-13,26,29,34,39H,4-5,14-25H2,(H,38,43)/b37-35+
• InChIKey: DYAXPXJONQEXEJ-MHAUTQJVSA-N
• XLogP: 4.22
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The IUPAC name of N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (CID 123655342) is N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The canonical SMILES for N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is O=C1Nc2ccc(S(=O)(=O)NC3CCOCC3)cc2C1/C(=N/c1ccc(N2CCN(CCN3CCCC3)CC2)cc1)c1ccccc1.

What is the InChIKey of N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The InChIKey is DYAXPXJONQEXEJ-MHAUTQJVSA-N. The full InChI is InChI=1S/C36H44N6O4S/c43-36-34(32-26-31(12-13-33(32)38-36)47(44,45)39-29-14-24-46-25-15-29)35(27-6-2-1-3-7-27)37-28-8-10-30(11-9-28)42-22-20-41(21-23-42)19-18-40-16-4-5-17-40/h1-3,6-13,26,29,34,39H,4-5,14-25H2,(H,38,43)/b37-35+.

What are the key properties of N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide has a molecular weight of 656.85 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-4-yl)-2-oxo-3-[C-phenyl-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).