2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate

C34H35N3O9S3 — CID 20786457

IUPAC2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)n(S(=O)(=O)c3cc(C(=O)OCCS(=O)(=O)c4ccc(C)cc4)ccc3C)c2c1
InChIInChI=1S/C34H35N3O9S3/c1-21-7-12-27(13-8-21)48(40,41)16-15-46-33(38)25-10-9-22(2)31(17-25)49(42,43)37-30-18-26(44-5)11-14-28(30)36-34(37)47(39)20-29-24(4)32(45-6)23(3)19-35-29/h7-14,17-19H,15-16,20H2,1-6H3
InChIKeyBWMNUDOLPTZGBH-UHFFFAOYSA-N
MW725.87 g/mol
LogP4.86
Rot. Bonds12

About 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate

2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 20786457) has the molecular formula C34H35N3O9S3 and a molecular weight of 725.87 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
PubChem CID20786457
Molecular FormulaC34H35N3O9S3
Molecular Weight725.87 g/mol
Exact Mass725.15
IUPAC Name2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)n(S(=O)(=O)c3cc(C(=O)OCCS(=O)(=O)c4ccc(C)cc4)ccc3C)c2c1
InChIInChI=1S/C34H35N3O9S3/c1-21-7-12-27(13-8-21)48(40,41)16-15-46-33(38)25-10-9-22(2)31(17-25)49(42,43)37-30-18-26(44-5)11-14-28(30)36-34(37)47(39)20-29-24(4)32(45-6)23(3)19-35-29/h7-14,17-19H,15-16,20H2,1-6H3
InChIKeyBWMNUDOLPTZGBH-UHFFFAOYSA-N
XLogP4.86
TPSA160.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate (CID 20786457) is 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)n(S(=O)(=O)c3cc(C(=O)OCCS(=O)(=O)c4ccc(C)cc4)ccc3C)c2c1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is BWMNUDOLPTZGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O9S3/c1-21-7-12-27(13-8-21)48(40,41)16-15-46-33(38)25-10-9-22(2)31(17-25)49(42,43)37-30-18-26(44-5)11-14-28(30)36-34(37)47(39)20-29-24(4)32(45-6)23(3)19-35-29/h7-14,17-19H,15-16,20H2,1-6H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 725.87 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 3-[6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 20786457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).