1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide

C27H28FN3O5S — CID 166950150

About 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide (PubChem CID 166950150) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
• PubChem CID: 166950150
• Molecular Formula: C27H28FN3O5S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)ccc1c23
• InChI: InChI=1S/C27H28FN3O5S/c1-36-16-4-15-31-24-13-12-23(21-6-2-7-22(25(21)24)27(31)33)29-26(32)18-5-3-14-30(17-18)37(34,35)20-10-8-19(28)9-11-20/h2,6-13,18H,3-5,14-17H2,1H3,(H,29,32)
• InChIKey: LCHMGMXTLNVPJS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide (CID 166950150) is 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)ccc1c23.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The InChIKey is LCHMGMXTLNVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-36-16-4-15-31-24-13-12-23(21-6-2-7-22(25(21)24)27(31)33)29-26(32)18-5-3-14-30(17-18)37(34,35)20-10-8-19(28)9-11-20/h2,6-13,18H,3-5,14-17H2,1H3,(H,29,32).

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 166950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).