sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate

C24H19F3N3NaO8S2 — CID 158835640

IUPACsodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCOc1ccc(S(=O)(=O)n2c(S(=O)(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C24H20F3N3O8S2.Na/c1-14-18(28-10-9-20(14)38-13-24(25,26)27)12-39(33,34)23-29-17-5-3-4-6-19(17)30(23)40(35,36)15-7-8-21(37-2)16(11-15)22(31)32;/h3-11H,12-13H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyIXPDTIOKEKKIBT-UHFFFAOYSA-M
MW621.55 g/mol
LogP-0.73
Rot. Bonds9

About sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate

sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 158835640) has the molecular formula C24H19F3N3NaO8S2 and a molecular weight of 621.55 g/mol. Its IUPAC name is sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namesodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate
PubChem CID158835640
Molecular FormulaC24H19F3N3NaO8S2
Molecular Weight621.55 g/mol
Exact Mass621.05
IUPAC Namesodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate
SMILESCOc1ccc(S(=O)(=O)n2c(S(=O)(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C24H20F3N3O8S2.Na/c1-14-18(28-10-9-20(14)38-13-24(25,26)27)12-39(33,34)23-29-17-5-3-4-6-19(17)30(23)40(35,36)15-7-8-21(37-2)16(11-15)22(31)32;/h3-11H,12-13H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyIXPDTIOKEKKIBT-UHFFFAOYSA-M
XLogP-0.73
TPSA157.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate?
The IUPAC name of sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate (CID 158835640) is sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate.
What is the SMILES notation for sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate?
The canonical SMILES for sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate is COc1ccc(S(=O)(=O)n2c(S(=O)(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate?
The InChIKey is IXPDTIOKEKKIBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20F3N3O8S2.Na/c1-14-18(28-10-9-20(14)38-13-24(25,26)27)12-39(33,34)23-29-17-5-3-4-6-19(17)30(23)40(35,36)15-7-8-21(37-2)16(11-15)22(31)32;/h3-11H,12-13H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate?
sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 621.55 g/mol, XLogP of -0.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 158835640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).