N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide

C29H33N5O3S — CID 91458473

About N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide

N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide (PubChem CID 91458473) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
• PubChem CID: 91458473
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
• InChI: InChI=1S/C29H33N5O3S/c1-3-38(36,37)32-24-13-14-26-25(19-24)27(29(35)31-26)28(22-7-5-4-6-8-22)30-23-11-9-21(10-12-23)20-34-17-15-33(2)16-18-34/h4-14,19,27,32H,3,15-18,20H2,1-2H3,(H,31,35)/b30-28+
• InChIKey: BUFBLHKJNZQCDZ-SJCQXOIGSA-N
• XLogP: 4.05
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide?

The IUPAC name of N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide (CID 91458473) is N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide.

What is the SMILES notation for N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide?

The canonical SMILES for N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2.

What is the InChIKey of N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide?

The InChIKey is BUFBLHKJNZQCDZ-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-3-38(36,37)32-24-13-14-26-25(19-24)27(29(35)31-26)28(22-7-5-4-6-8-22)30-23-11-9-21(10-12-23)20-34-17-15-33(2)16-18-34/h4-14,19,27,32H,3,15-18,20H2,1-2H3,(H,31,35)/b30-28+.

What are the key properties of N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide?

N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide has a molecular weight of 531.68 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide is sourced from PubChem (CID 91458473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).