methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate

C17H17F2NO5S2 — CID 95785171

IUPACmethyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(S(=O)(=O)NCC[S@](=O)Cc2ccccc2)c1F
InChIInChI=1S/C17H17F2NO5S2/c1-25-17(21)15-13(18)7-8-14(16(15)19)27(23,24)20-9-10-26(22)11-12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3/t26-/m0/s1
InChIKeyLKNHTZNBUIMVLG-SANMLTNESA-N
MW417.46 g/mol
LogP1.98
Rot. Bonds8

About methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate

methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate (PubChem CID 95785171) has the molecular formula C17H17F2NO5S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate
PubChem CID95785171
Molecular FormulaC17H17F2NO5S2
Molecular Weight417.46 g/mol
Exact Mass417.05
IUPAC Namemethyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(S(=O)(=O)NCC[S@](=O)Cc2ccccc2)c1F
InChIInChI=1S/C17H17F2NO5S2/c1-25-17(21)15-13(18)7-8-14(16(15)19)27(23,24)20-9-10-26(22)11-12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3/t26-/m0/s1
InChIKeyLKNHTZNBUIMVLG-SANMLTNESA-N
XLogP1.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-3-(3-phenylmethoxypropylsulfamoyl)benzoic acid
CID 122198788
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116
2,6-difluoro-3-[(2-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 4609431
methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
CID 119972822
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
2,3,4-trifluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502000
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 2-fluoro-6-[2-(methylamino)propylsulfamoyl]benzoate
CID 120825283
2,6-difluoro-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43363772
2,6-difluoro-3-(prop-2-enylsulfamoyl)benzoic acid
CID 30054012
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate?
The IUPAC name of methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate (CID 95785171) is methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate?
The canonical SMILES for methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate is COC(=O)c1c(F)ccc(S(=O)(=O)NCC[S@](=O)Cc2ccccc2)c1F.
What is the InChIKey of methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate?
The InChIKey is LKNHTZNBUIMVLG-SANMLTNESA-N. The full InChI is InChI=1S/C17H17F2NO5S2/c1-25-17(21)15-13(18)7-8-14(16(15)19)27(23,24)20-9-10-26(22)11-12-5-3-2-4-6-12/h2-8,20H,9-11H2,1H3/t26-/m0/s1.
What are the key properties of methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate?
methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate has a molecular weight of 417.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(R)-benzylsulfinyl]ethylsulfamoyl]-2,6-difluorobenzoate is sourced from PubChem (CID 95785171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).