4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H22ClN5O5S2 — CID 11489846

About 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 11489846) has the molecular formula C24H22ClN5O5S2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 11489846
• Molecular Formula: C24H22ClN5O5S2
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.08
• IUPAC Name: 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: O=C(NCc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc([N+](=O)[O-])cc43)CC2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClN5O5S2/c25-17-3-1-16(2-4-17)24(31)26-14-20-6-8-23(36-20)37(34,35)28-11-9-18(10-12-28)29-15-27-21-7-5-19(30(32)33)13-22(21)29/h1-8,13,15,18H,9-12,14H2,(H,26,31)
• InChIKey: XWMFUAAGQJEPSU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 11489846) is 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc([N+](=O)[O-])cc43)CC2)s1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is XWMFUAAGQJEPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O5S2/c25-17-3-1-16(2-4-17)24(31)26-14-20-6-8-23(36-20)37(34,35)28-11-9-18(10-12-28)29-15-27-21-7-5-19(30(32)33)13-22(21)29/h1-8,13,15,18H,9-12,14H2,(H,26,31).

What are the key properties of 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 560.06 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 11489846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).