[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate

C17H19ClN2O7S — CID 22086274

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)c(S(C)(=O)=O)cc21
InChIInChI=1S/C17H19ClN2O7S/c1-8-15(26-9(2)21)16(27-10(3)22)17(25-8)20-7-19-12-5-11(18)14(6-13(12)20)28(4,23)24/h5-8,15-17H,1-4H3/t8-,15-,16-,17-/m1/s1
InChIKeyRIZRSXKNEPYKLW-WLWOSTOTSA-N
MW430.87 g/mol
LogP1.87
Rot. Bonds4

About [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate (PubChem CID 22086274) has the molecular formula C17H19ClN2O7S and a molecular weight of 430.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
PubChem CID22086274
Molecular FormulaC17H19ClN2O7S
Molecular Weight430.87 g/mol
Exact Mass430.06
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)c(S(C)(=O)=O)cc21
InChIInChI=1S/C17H19ClN2O7S/c1-8-15(26-9(2)21)16(27-10(3)22)17(25-8)20-7-19-12-5-11(18)14(6-13(12)20)28(4,23)24/h5-8,15-17H,1-4H3/t8-,15-,16-,17-/m1/s1
InChIKeyRIZRSXKNEPYKLW-WLWOSTOTSA-N
XLogP1.87
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate (CID 22086274) is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cnc2cc(Cl)c(S(C)(=O)=O)cc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
The InChIKey is RIZRSXKNEPYKLW-WLWOSTOTSA-N. The full InChI is InChI=1S/C17H19ClN2O7S/c1-8-15(26-9(2)21)16(27-10(3)22)17(25-8)20-7-19-12-5-11(18)14(6-13(12)20)28(4,23)24/h5-8,15-17H,1-4H3/t8-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate has a molecular weight of 430.87 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-chloro-6-methylsulfonylbenzimidazol-1-yl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 22086274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).