N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide

C31H29N5O4S2 — CID 90920577

About N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide

N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide (PubChem CID 90920577) has the molecular formula C31H29N5O4S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 90920577
• Molecular Formula: C31H29N5O4S2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.17
• IUPAC Name: N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide
• SMILES: CN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(C(=O)c5cccc(NS(=O)(=O)c6cccs6)c5)ccc43)cc2)CC1
• InChI: InChI=1S/C31H29N5O4S2/c1-35-13-15-36(16-14-35)25-10-8-23(9-11-25)32-20-27-26-12-7-22(19-28(26)33-31(27)38)30(37)21-4-2-5-24(18-21)34-42(39,40)29-6-3-17-41-29/h2-12,17-20,27,34H,13-16H2,1H3,(H,33,38)/b32-20+
• InChIKey: PIQXXNKITDIGFJ-UZWMFBFFSA-N
• XLogP: 4.97
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	4.97
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-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide (CID 90920577) is N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide is CN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(C(=O)c5cccc(NS(=O)(=O)c6cccs6)c5)ccc43)cc2)CC1.

What is the InChIKey of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide?

The InChIKey is PIQXXNKITDIGFJ-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H29N5O4S2/c1-35-13-15-36(16-14-35)25-10-8-23(9-11-25)32-20-27-26-12-7-22(19-28(26)33-31(27)38)30(37)21-4-2-5-24(18-21)34-42(39,40)29-6-3-17-41-29/h2-12,17-20,27,34H,13-16H2,1H3,(H,33,38)/b32-20+.

What are the key properties of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide?

N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 599.74 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90920577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).