2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate

C34H35N3O10S3 — CID 69417231

About 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate

2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate (PubChem CID 69417231) has the molecular formula C34H35N3O10S3 and a molecular weight of 741.87 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate
• PubChem CID: 69417231
• Molecular Formula: C34H35N3O10S3
• Molecular Weight: 741.87 g/mol
• Exact Mass: 741.15
• IUPAC Name: 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate
• SMILES: COc1ccc(C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)c1c(OC)ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc12
• InChI: InChI=1S/C34H35N3O10S3/c1-20-7-10-24(11-8-20)49(40,41)16-15-47-33(38)23-9-13-27(44-4)29(17-23)50(42,43)32-28(45-5)14-12-25-30(32)37-34(36-25)48(39)19-26-22(3)31(46-6)21(2)18-35-26/h7-14,17-18H,15-16,19H2,1-6H3,(H,36,37)
• InChIKey: QCEZHGCKBBRFTB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 180.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.87
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate?

The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate (CID 69417231) is 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate.

What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate?

The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate is COc1ccc(C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)c1c(OC)ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc12.

What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate?

The InChIKey is QCEZHGCKBBRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O10S3/c1-20-7-10-24(11-8-20)49(40,41)16-15-47-33(38)23-9-13-27(44-4)29(17-23)50(42,43)32-28(45-5)14-12-25-30(32)37-34(36-25)48(39)19-26-22(3)31(46-6)21(2)18-35-26/h7-14,17-18H,15-16,19H2,1-6H3,(H,36,37).

What are the key properties of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate?

2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate has a molecular weight of 741.87 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate is sourced from PubChem (CID 69417231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).