1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide

C29H35ClN4O6S3 — CID 166751341

About 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide

1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide (PubChem CID 166751341) has the molecular formula C29H35ClN4O6S3 and a molecular weight of 667.28 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
• PubChem CID: 166751341
• Molecular Formula: C29H35ClN4O6S3
• Molecular Weight: 667.28 g/mol
• Exact Mass: 666.14
• IUPAC Name: 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(CCN2C(=O)c3cccc4c(NC(=O)C5CCCN(S(=O)(=O)C6=CCC(Cl)S6)C5)ccc2c34)CC1
• InChI: InChI=1S/C29H35ClN4O6S3/c1-42(37,38)32-15-11-19(12-16-32)13-17-34-24-8-7-23(21-5-2-6-22(27(21)24)29(34)36)31-28(35)20-4-3-14-33(18-20)43(39,40)26-10-9-25(30)41-26/h2,5-8,10,19-20,25H,3-4,9,11-18H2,1H3,(H,31,35)
• InChIKey: RODMHJQTJXKUOS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.28
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide (CID 166751341) is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide is CS(=O)(=O)N1CCC(CCN2C(=O)c3cccc4c(NC(=O)C5CCCN(S(=O)(=O)C6=CCC(Cl)S6)C5)ccc2c34)CC1.

What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

The InChIKey is RODMHJQTJXKUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O6S3/c1-42(37,38)32-15-11-19(12-16-32)13-17-34-24-8-7-23(21-5-2-6-22(27(21)24)29(34)36)31-28(35)20-4-3-14-33(18-20)43(39,40)26-10-9-25(30)41-26/h2,5-8,10,19-20,25H,3-4,9,11-18H2,1H3,(H,31,35).

What are the key properties of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide?

1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide has a molecular weight of 667.28 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 166751341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).