(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C26H24F2N2O6S — CID 90059481

IUPAC(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C26H24F2N2O6S/c1-37(33,34)18-8-6-15(7-9-18)14-2-4-16(5-3-14)23-19(27)11-20-25(24(23)28)30-26(29-20)36-17-10-21(32)22(12-31)35-13-17/h2-9,11,17,21-22,31-32H,10,12-13H2,1H3,(H,29,30)/t17-,21+,22-/m1/s1
InChIKeyQDZFFLKWJWRURZ-VOQZNFBZSA-N
MW530.55 g/mol
LogP3.47
Rot. Bonds6

About (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 90059481) has the molecular formula C26H24F2N2O6S and a molecular weight of 530.55 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID90059481
Molecular FormulaC26H24F2N2O6S
Molecular Weight530.55 g/mol
Exact Mass530.13
IUPAC Name(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C26H24F2N2O6S/c1-37(33,34)18-8-6-15(7-9-18)14-2-4-16(5-3-14)23-19(27)11-20-25(24(23)28)30-26(29-20)36-17-10-21(32)22(12-31)35-13-17/h2-9,11,17,21-22,31-32H,10,12-13H2,1H3,(H,29,30)/t17-,21+,22-/m1/s1
InChIKeyQDZFFLKWJWRURZ-VOQZNFBZSA-N
XLogP3.47
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 90059481) is (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CS(=O)(=O)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1.
What is the InChIKey of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is QDZFFLKWJWRURZ-VOQZNFBZSA-N. The full InChI is InChI=1S/C26H24F2N2O6S/c1-37(33,34)18-8-6-15(7-9-18)14-2-4-16(5-3-14)23-19(27)11-20-25(24(23)28)30-26(29-20)36-17-10-21(32)22(12-31)35-13-17/h2-9,11,17,21-22,31-32H,10,12-13H2,1H3,(H,29,30)/t17-,21+,22-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
(2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 530.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[[4,6-difluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 90059481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).