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

C29H33N3O7S — CID 163706330

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

1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (PubChem CID 163706330) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
• PubChem CID: 163706330
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
• SMILES: COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(OC)c(OC)c4)ccc1c23
• InChI: InChI=1S/C29H33N3O7S/c1-37-17-7-15-31-23-13-12-22(20-8-6-9-21(27(20)23)29(31)34)30-28(33)24-10-4-5-16-32(24)40(35,36)19-11-14-25(38-2)26(18-19)39-3/h6,8-9,11-14,18,24H,4-5,7,10,15-17H2,1-3H3,(H,30,33)
• InChIKey: KFJWBVDLYHSOAF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (CID 163706330) is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(OC)c(OC)c4)ccc1c23.

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

The InChIKey is KFJWBVDLYHSOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-37-17-7-15-31-23-13-12-22(20-8-6-9-21(27(20)23)29(31)34)30-28(33)24-10-4-5-16-32(24)40(35,36)19-11-14-25(38-2)26(18-19)39-3/h6,8-9,11-14,18,24H,4-5,7,10,15-17H2,1-3H3,(H,30,33).

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

1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is sourced from PubChem (CID 163706330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).