2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

C32H29F2N3O10S3 — CID 20786456

IUPAC2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cccc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)c2)c1OC
InChIInChI=1S/C32H29F2N3O10S3/c1-20-7-10-23(11-8-20)49(40,41)16-15-46-30(38)21-5-4-6-24(17-21)50(42,43)37-27-18-22(47-31(33)34)9-12-25(27)36-32(37)48(39)19-26-29(45-3)28(44-2)13-14-35-26/h4-14,17-18,31H,15-16,19H2,1-3H3
InChIKeyDXJZDZIDGQXBPL-UHFFFAOYSA-N
MW749.79 g/mol
LogP4.53
Rot. Bonds14

About 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 20786456) has the molecular formula C32H29F2N3O10S3 and a molecular weight of 749.79 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
PubChem CID20786456
Molecular FormulaC32H29F2N3O10S3
Molecular Weight749.79 g/mol
Exact Mass749.10
IUPAC Name2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cccc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)c2)c1OC
InChIInChI=1S/C32H29F2N3O10S3/c1-20-7-10-23(11-8-20)49(40,41)16-15-46-30(38)21-5-4-6-24(17-21)50(42,43)37-27-18-22(47-31(33)34)9-12-25(27)36-32(37)48(39)19-26-29(45-3)28(44-2)13-14-35-26/h4-14,17-18,31H,15-16,19H2,1-3H3
InChIKeyDXJZDZIDGQXBPL-UHFFFAOYSA-N
XLogP4.53
TPSA170.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (CID 20786456) is 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cccc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)c2)c1OC.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
The InChIKey is DXJZDZIDGQXBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O10S3/c1-20-7-10-23(11-8-20)49(40,41)16-15-46-30(38)21-5-4-6-24(17-21)50(42,43)37-27-18-22(47-31(33)34)9-12-25(27)36-32(37)48(39)19-26-29(45-3)28(44-2)13-14-35-26/h4-14,17-18,31H,15-16,19H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?
2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 749.79 g/mol, XLogP of 4.53, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 20786456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).