methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate

C14H19F2NO4S — CID 124588411

IUPACmethyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)N(C)[C@@H](C)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO4S/c1-9(14(18)21-4)8-22(19,20)17(3)10(2)12-7-11(15)5-6-13(12)16/h5-7,9-10H,8H2,1-4H3/t9-,10+/m1/s1
InChIKeyUDNOTMWRGHYLLK-ZJUUUORDSA-N
MW335.37 g/mol
LogP2.10
Rot. Bonds6

About methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate

methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate (PubChem CID 124588411) has the molecular formula C14H19F2NO4S and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
PubChem CID124588411
Molecular FormulaC14H19F2NO4S
Molecular Weight335.37 g/mol
Exact Mass335.10
IUPAC Namemethyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)N(C)[C@@H](C)c1cc(F)ccc1F
InChIInChI=1S/C14H19F2NO4S/c1-9(14(18)21-4)8-22(19,20)17(3)10(2)12-7-11(15)5-6-13(12)16/h5-7,9-10H,8H2,1-4H3/t9-,10+/m1/s1
InChIKeyUDNOTMWRGHYLLK-ZJUUUORDSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate
CID 95277206
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 61067667
methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95258293
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
N-[1-(2,5-difluorophenyl)ethyl]-N-methylhexanamide
CID 86925812
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate (CID 124588411) is methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate is COC(=O)[C@H](C)CS(=O)(=O)N(C)[C@@H](C)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate?
The InChIKey is UDNOTMWRGHYLLK-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19F2NO4S/c1-9(14(18)21-4)8-22(19,20)17(3)10(2)12-7-11(15)5-6-13(12)16/h5-7,9-10H,8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate?
methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate has a molecular weight of 335.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate is sourced from PubChem (CID 124588411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).