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

C13H17F2NO4S — CID 79835114

IUPACmethyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)(C)S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-13(2,21(4,18)19)7-16-9-6-5-8(12(17)20-3)10(14)11(9)15/h5-6,16H,7H2,1-4H3
InChIKeyIWSMCFCTQAIXAP-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.99
Rot. Bonds5

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

methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate (PubChem CID 79835114) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
PubChem CID79835114
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Namemethyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)(C)S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C13H17F2NO4S/c1-13(2,21(4,18)19)7-16-9-6-5-8(12(17)20-3)10(14)11(9)15/h5-6,16H,7H2,1-4H3
InChIKeyIWSMCFCTQAIXAP-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-difluorobenzoate
CID 106149029
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 79838074
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
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methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
CID 115310836
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
2,3-difluoro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79550157

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate (CID 79835114) is methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate is COC(=O)c1ccc(NCC(C)(C)S(C)(=O)=O)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate?
The InChIKey is IWSMCFCTQAIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-13(2,21(4,18)19)7-16-9-6-5-8(12(17)20-3)10(14)11(9)15/h5-6,16H,7H2,1-4H3.
What are the key properties of methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate?
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate has a molecular weight of 321.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate is sourced from PubChem (CID 79835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).