methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate

C23H19F2NO5S — CID 11561643

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(F)c1
InChIInChI=1S/C23H19F2NO5S/c1-31-23(28)21-18(7-4-8-19(21)24)14-9-10-16(20(25)12-14)13-26-22(27)15-5-3-6-17(11-15)32(2,29)30/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyKWJWUSFULQXHGG-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate (PubChem CID 11561643) has the molecular formula C23H19F2NO5S and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate
PubChem CID11561643
Molecular FormulaC23H19F2NO5S
Molecular Weight459.47 g/mol
Exact Mass459.10
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(F)c1
InChIInChI=1S/C23H19F2NO5S/c1-31-23(28)21-18(7-4-8-19(21)24)14-9-10-16(20(25)12-14)13-26-22(27)15-5-3-6-17(11-15)32(2,29)30/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyKWJWUSFULQXHGG-UHFFFAOYSA-N
XLogP3.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate (CID 11561643) is methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate?
The InChIKey is KWJWUSFULQXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO5S/c1-31-23(28)21-18(7-4-8-19(21)24)14-9-10-16(20(25)12-14)13-26-22(27)15-5-3-6-17(11-15)32(2,29)30/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate has a molecular weight of 459.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[(3-methylsulfonylbenzoyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11561643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).