2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate

C33H31F2N3O9S3 — CID 142854180

IUPAC2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
SMILESCOc1ccnc(CSc2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)ccc2C)c1OC
InChIInChI=1S/C33H31F2N3O9S3/c1-20-5-10-24(11-6-20)49(40,41)16-15-46-31(39)22-8-7-21(2)29(17-22)50(42,43)38-27-18-23(47-32(34)35)9-12-25(27)37-33(38)48-19-26-30(45-4)28(44-3)13-14-36-26/h5-14,17-18,32H,15-16,19H2,1-4H3
InChIKeyAQCNHHPVYSSDLH-UHFFFAOYSA-N
MW747.82 g/mol
LogP5.83
Rot. Bonds14

About 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate

2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 142854180) has the molecular formula C33H31F2N3O9S3 and a molecular weight of 747.82 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
PubChem CID142854180
Molecular FormulaC33H31F2N3O9S3
Molecular Weight747.82 g/mol
Exact Mass747.12
IUPAC Name2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
SMILESCOc1ccnc(CSc2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)ccc2C)c1OC
InChIInChI=1S/C33H31F2N3O9S3/c1-20-5-10-24(11-6-20)49(40,41)16-15-46-31(39)22-8-7-21(2)29(17-22)50(42,43)38-27-18-23(47-32(34)35)9-12-25(27)37-33(38)48-19-26-30(45-4)28(44-3)13-14-36-26/h5-14,17-18,32H,15-16,19H2,1-4H3
InChIKeyAQCNHHPVYSSDLH-UHFFFAOYSA-N
XLogP5.83
TPSA152.98 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 55.83
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)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate (CID 142854180) is 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate is COc1ccnc(CSc2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)OCCS(=O)(=O)c3ccc(C)cc3)ccc2C)c1OC.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is AQCNHHPVYSSDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O9S3/c1-20-5-10-24(11-6-20)49(40,41)16-15-46-31(39)22-8-7-21(2)29(17-22)50(42,43)38-27-18-23(47-32(34)35)9-12-25(27)37-33(38)48-19-26-30(45-4)28(44-3)13-14-36-26/h5-14,17-18,32H,15-16,19H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate?
2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 747.82 g/mol, XLogP of 5.83, 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)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 142854180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).