(4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

C24H21ClN7O5S2+ — CID 174521330

About (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium

(4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (PubChem CID 174521330) has the molecular formula C24H21ClN7O5S2+ and a molecular weight of 587.06 g/mol. Its IUPAC name is (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.

Molecular Properties

• Compound Name: (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
• PubChem CID: 174521330
• Molecular Formula: C24H21ClN7O5S2+
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.07
• IUPAC Name: (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium
• SMILES: O=C(N=[N+]=NCc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc([N+](=O)[O-])cc43)CC2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H21ClN7O5S2/c25-17-3-1-16(2-4-17)24(33)28-29-27-14-20-6-8-23(38-20)39(36,37)30-11-9-18(10-12-30)31-15-26-21-7-5-19(32(34)35)13-22(21)31/h1-8,13,15,18H,9-12,14H2/q+1
• InChIKey: XKYQQUWUAMNUGQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 154.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

The IUPAC name of (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium (CID 174521330) is (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium.

What is the SMILES notation for (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

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

What is the InChIKey of (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

The InChIKey is XKYQQUWUAMNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN7O5S2/c25-17-3-1-16(2-4-17)24(33)28-29-27-14-20-6-8-23(38-20)39(36,37)30-11-9-18(10-12-30)31-15-26-21-7-5-19(32(34)35)13-22(21)31/h1-8,13,15,18H,9-12,14H2/q+1.

What are the key properties of (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium?

(4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium has a molecular weight of 587.06 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorobenzoyl)imino-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methylimino]azanium is sourced from PubChem (CID 174521330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).