methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate

C11H13F2NO4S — CID 57257117

IUPACmethyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(F)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H13F2NO4S/c1-14(19(3,16)17)6-8-7(11(15)18-2)4-5-9(12)10(8)13/h4-5H,6H2,1-3H3
InChIKeyWLANAGNLANOJSW-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.14
Rot. Bonds4

About methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate

methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate (PubChem CID 57257117) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
PubChem CID57257117
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Namemethyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(F)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H13F2NO4S/c1-14(19(3,16)17)6-8-7(11(15)18-2)4-5-9(12)10(8)13/h4-5H,6H2,1-3H3
InChIKeyWLANAGNLANOJSW-UHFFFAOYSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate
CID 140975636
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 45031055
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
CID 79835114
methyl 4-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)benzoate
CID 58566705
methyl 2,3-difluoro-5-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]sulfamoyl]benzoate
CID 71855400
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
CID 175746143
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
CID 164524306

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate (CID 57257117) is methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(F)c1CN(C)S(C)(=O)=O.
What is the InChIKey of methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
The InChIKey is WLANAGNLANOJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-14(19(3,16)17)6-8-7(11(15)18-2)4-5-9(12)10(8)13/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate?
methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate has a molecular weight of 293.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-2-[[methyl(methylsulfonyl)amino]methyl]benzoate is sourced from PubChem (CID 57257117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).