6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

C26H26ClN3O7S2 — CID 163479201

About 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163479201) has the molecular formula C26H26ClN3O7S2 and a molecular weight of 592.10 g/mol. Its IUPAC name is 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
• PubChem CID: 163479201
• Molecular Formula: C26H26ClN3O7S2
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.09
• IUPAC Name: 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
• SMILES: COCCCN1C(=O)c2cccc3c(CC(=O)C4CCN(S(=O)(=O)c5cc([N+](=O)[O-])c(Cl)s5)CC4)ccc1c23
• InChI: InChI=1S/C26H26ClN3O7S2/c1-37-13-3-10-29-20-7-6-17(18-4-2-5-19(24(18)20)26(29)32)14-22(31)16-8-11-28(12-9-16)39(35,36)23-15-21(30(33)34)25(27)38-23/h2,4-7,15-16H,3,8-14H2,1H3
• InChIKey: XWHQISWCZLSGLK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 127.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The IUPAC name of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163479201) is 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

What is the SMILES notation for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The canonical SMILES for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCN(S(=O)(=O)c5cc([N+](=O)[O-])c(Cl)s5)CC4)ccc1c23.

What is the InChIKey of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The InChIKey is XWHQISWCZLSGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O7S2/c1-37-13-3-10-29-20-7-6-17(18-4-2-5-19(24(18)20)26(29)32)14-22(31)16-8-11-28(12-9-16)39(35,36)23-15-21(30(33)34)25(27)38-23/h2,4-7,15-16H,3,8-14H2,1H3.

What are the key properties of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 592.10 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).