N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H31F3N8O3S+2 — CID 140758234

About N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 140758234) has the molecular formula C30H31F3N8O3S+2 and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 140758234
• Molecular Formula: C30H31F3N8O3S+2
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.22
• IUPAC Name: N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cc(C#C[N+]4=c5ccc(N(C)C)cc5=[N+]=C4)c(S(N)(=O)=O)cn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H30F3N8O3S/c1-38(2)23-6-7-26-25(16-23)36-19-41(26)9-8-20-15-28(35-17-27(20)45(34,43)44)37-29(42)21-4-5-22(24(14-21)30(31,32)33)18-40-12-10-39(3)11-13-40/h4-7,14-17,19H,10-13,18H2,1-3H3,(H2-,34,35,37,42,43,44)/q+1/p+1
• InChIKey: CXWXJHSIERTVAW-UHFFFAOYSA-O
• XLogP: 0.04
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 140758234) is N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(C#C[N+]4=c5ccc(N(C)C)cc5=[N+]=C4)c(S(N)(=O)=O)cn3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CXWXJHSIERTVAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30F3N8O3S/c1-38(2)23-6-7-26-25(16-23)36-19-41(26)9-8-20-15-28(35-17-27(20)45(34,43)44)37-29(42)21-4-5-22(24(14-21)30(31,32)33)18-40-12-10-39(3)11-13-40/h4-7,14-17,19H,10-13,18H2,1-3H3,(H2-,34,35,37,42,43,44)/q+1/p+1.

What are the key properties of N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 640.69 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140758234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).