2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide

C38H28N8O6S3 — CID 143922281

About 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide

2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide (PubChem CID 143922281) has the molecular formula C38H28N8O6S3 and a molecular weight of 788.89 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide
• PubChem CID: 143922281
• Molecular Formula: C38H28N8O6S3
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.13
• IUPAC Name: 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc(-c2nc3c(C(=O)Nc4nccs4)cccc3n2-c2ccc(NC(=O)c3cccc4[nH]c(-c5cccc(S(C)(=O)=O)c5)nc34)cn2)cc1
• InChI: InChI=1S/C38H28N8O6S3/c1-54(49,50)25-15-12-22(13-16-25)35-44-33-28(37(48)45-38-39-18-19-53-38)9-5-11-30(33)46(35)31-17-14-24(21-40-31)41-36(47)27-8-4-10-29-32(27)43-34(42-29)23-6-3-7-26(20-23)55(2,51)52/h3-21H,1-2H3,(H,41,47)(H,42,43)(H,39,45,48)
• InChIKey: NOOKBGXNSGVKJY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 198.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide?

The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide (CID 143922281) is 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide.

What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide?

The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide is CS(=O)(=O)c1ccc(-c2nc3c(C(=O)Nc4nccs4)cccc3n2-c2ccc(NC(=O)c3cccc4[nH]c(-c5cccc(S(C)(=O)=O)c5)nc34)cn2)cc1.

What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide?

The InChIKey is NOOKBGXNSGVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N8O6S3/c1-54(49,50)25-15-12-22(13-16-25)35-44-33-28(37(48)45-38-39-18-19-53-38)9-5-11-30(33)46(35)31-17-14-24(21-40-31)41-36(47)27-8-4-10-29-32(27)43-34(42-29)23-6-3-7-26(20-23)55(2,51)52/h3-21H,1-2H3,(H,41,47)(H,42,43)(H,39,45,48).

What are the key properties of 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide?

2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide has a molecular weight of 788.89 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide is sourced from PubChem (CID 143922281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).