methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate

C12H16F2N2O4S — CID 95277206

IUPACmethyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate
SMILESCOC(=O)[C@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C
InChIInChI=1S/C12H16F2N2O4S/c1-15(2)21(18,19)16(3)11(12(17)20-4)9-7-8(13)5-6-10(9)14/h5-7,11H,1-4H3/t11-/m0/s1
InChIKeyCZOUFCQEYOMHGR-NSHDSACASA-N
MW322.33 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate

methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate (PubChem CID 95277206) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate
PubChem CID95277206
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Namemethyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate
SMILESCOC(=O)[C@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C
InChIInChI=1S/C12H16F2N2O4S/c1-15(2)21(18,19)16(3)11(12(17)20-4)9-7-8(13)5-6-10(9)14/h5-7,11H,1-4H3/t11-/m0/s1
InChIKeyCZOUFCQEYOMHGR-NSHDSACASA-N
XLogP0.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(2,5-difluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95258293
methyl (2S)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylsulfamoyl]-2-methylpropanoate
CID 124588411
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
1-(2,5-difluorophenyl)-1-(dimethylamino)propan-2-one
CID 116859934
2-amino-2-(2,5-difluorophenyl)-N-methylacetohydrazide
CID 116848922
2-amino-2-(2,5-difluorophenyl)-N',N'-dimethylacetohydrazide
CID 116849798
methyl 2-[cyclopropyl(methyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetate
CID 116857401
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (2S)-2-(cyclopropanecarbonylamino)-2-(2,5-difluorophenyl)acetate
CID 95289567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate (CID 95277206) is methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate is COC(=O)[C@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C.
What is the InChIKey of methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate?
The InChIKey is CZOUFCQEYOMHGR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c1-15(2)21(18,19)16(3)11(12(17)20-4)9-7-8(13)5-6-10(9)14/h5-7,11H,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate?
methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate has a molecular weight of 322.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetate is sourced from PubChem (CID 95277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).