N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide

C32H40N6O6S4 — CID 89040282

About N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide

N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide (PubChem CID 89040282) has the molecular formula C32H40N6O6S4 and a molecular weight of 732.98 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide
• PubChem CID: 89040282
• Molecular Formula: C32H40N6O6S4
• Molecular Weight: 732.98 g/mol
• Exact Mass: 732.19
• IUPAC Name: N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide
• SMILES: CS(=O)(=O)N1CCN(CC(CNC(=O)c2cc3cc(OCCCS)cc(NS(=O)(=O)c4ccccn4)c3[nH]2)SCc2ccccc2)CC1
• InChI: InChI=1S/C32H40N6O6S4/c1-47(40,41)38-14-12-37(13-15-38)22-27(46-23-24-8-3-2-4-9-24)21-34-32(39)29-19-25-18-26(44-16-7-17-45)20-28(31(25)35-29)36-48(42,43)30-10-5-6-11-33-30/h2-6,8-11,18-20,27,35-36,45H,7,12-17,21-23H2,1H3,(H,34,39)
• InChIKey: IJUMTZZVWIVWAG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 153.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.98
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide?

The IUPAC name of N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide (CID 89040282) is N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide is CS(=O)(=O)N1CCN(CC(CNC(=O)c2cc3cc(OCCCS)cc(NS(=O)(=O)c4ccccn4)c3[nH]2)SCc2ccccc2)CC1.

What is the InChIKey of N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide?

The InChIKey is IJUMTZZVWIVWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6S4/c1-47(40,41)38-14-12-37(13-15-38)22-27(46-23-24-8-3-2-4-9-24)21-34-32(39)29-19-25-18-26(44-16-7-17-45)20-28(31(25)35-29)36-48(42,43)30-10-5-6-11-33-30/h2-6,8-11,18-20,27,35-36,45H,7,12-17,21-23H2,1H3,(H,34,39).

What are the key properties of N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide?

N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide has a molecular weight of 732.98 g/mol, XLogP of 3.67, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-benzylsulfanyl-3-(4-methylsulfonylpiperazin-1-yl)propyl]-7-(pyridin-2-ylsulfonylamino)-5-(3-sulfanylpropoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 89040282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).