methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate

C22H20F2N2O4S — CID 148768312

IUPACmethyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cc(F)c(CS(=O)(=O)c2ccc(-c3ccnc(C(C)C)c3)cn2)cc1F
InChIInChI=1S/C22H20F2N2O4S/c1-13(2)20-9-14(6-7-25-20)15-4-5-21(26-11-15)31(28,29)12-16-8-19(24)17(10-18(16)23)22(27)30-3/h4-11,13H,12H2,1-3H3
InChIKeyOHXGNHSULFGINH-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.31
Rot. Bonds6

About methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate

methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate (PubChem CID 148768312) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate
PubChem CID148768312
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cc(F)c(CS(=O)(=O)c2ccc(-c3ccnc(C(C)C)c3)cn2)cc1F
InChIInChI=1S/C22H20F2N2O4S/c1-13(2)20-9-14(6-7-25-20)15-4-5-21(26-11-15)31(28,29)12-16-8-19(24)17(10-18(16)23)22(27)30-3/h4-11,13H,12H2,1-3H3
InChIKeyOHXGNHSULFGINH-UHFFFAOYSA-N
XLogP4.31
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
CID 7759319
Methyl 4-((pyridin-2-ylthio)methyl)benzoate
CID 2741552
Methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 102311210
Methyl 2-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 135067321
Methyl 4-(((6-(pyridin-4-yl)pyridazin-3-yl)thio)methyl)benzoate
CID 45497472
methyl 4-(N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)sulfamoyl)benzoate
CID 91630402
Methyl 4-({[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoate
CID 2741525
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
CID 2800622
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-methylbenzoate
CID 2800628
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate
CID 2800996
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate
CID 2800998
Methyl 2-[2-(pyridin-2-ylmethylsulfonyl)ethyl]benzoate
CID 132350566

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate (CID 148768312) is methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate is COC(=O)c1cc(F)c(CS(=O)(=O)c2ccc(-c3ccnc(C(C)C)c3)cn2)cc1F.
What is the InChIKey of methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate?
The InChIKey is OHXGNHSULFGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-13(2)20-9-14(6-7-25-20)15-4-5-21(26-11-15)31(28,29)12-16-8-19(24)17(10-18(16)23)22(27)30-3/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate?
methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate has a molecular weight of 446.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 148768312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).