[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate

C9H15F5N2O6S2 — CID 118029372

IUPAC[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate
SMILESCCN(CC(=O)OCC(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C9H15F5N2O6S2/c1-3-16(5-8(10,11)12)4-7(17)22-6-9(13,14)24(20,21)15-23(2,18)19/h15H,3-6H2,1-2H3
InChIKeyRCRXLAFSEGPKSO-UHFFFAOYSA-N
MW406.35 g/mol
LogP-0.11
Rot. Bonds9

About [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate

[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate (PubChem CID 118029372) has the molecular formula C9H15F5N2O6S2 and a molecular weight of 406.35 g/mol. Its IUPAC name is [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Name[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate
PubChem CID118029372
Molecular FormulaC9H15F5N2O6S2
Molecular Weight406.35 g/mol
Exact Mass406.03
IUPAC Name[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate
SMILESCCN(CC(=O)OCC(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C9H15F5N2O6S2/c1-3-16(5-8(10,11)12)4-7(17)22-6-9(13,14)24(20,21)15-23(2,18)19/h15H,3-6H2,1-2H3
InChIKeyRCRXLAFSEGPKSO-UHFFFAOYSA-N
XLogP-0.11
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 118030918
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
3-[ethyl(2,2,2-trifluoroethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626181
ethyl 2-[ethyl(3-ethylsulfonylpropyl)amino]acetate
CID 65095633
5-(diethylamino)-1,1,2,2-tetrafluoro-4-methoxy-N-methylsulfonylpentane-1-sulfonamide
CID 118029367
N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55089721
N,N-diethylethanamine;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
CID 118659646
methyl 2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053198
methyl 2-amino-2-cyclopropyl-3-[ethyl(2,2,2-trifluoroethyl)amino]propanoate
CID 63910738
methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
CID 79896870
2,2,3,3,3-pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258275

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate (CID 118029372) is [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate is CCN(CC(=O)OCC(F)(F)S(=O)(=O)NS(C)(=O)=O)CC(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate?
The InChIKey is RCRXLAFSEGPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5N2O6S2/c1-3-16(5-8(10,11)12)4-7(17)22-6-9(13,14)24(20,21)15-23(2,18)19/h15H,3-6H2,1-2H3.
What are the key properties of [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate?
[2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate has a molecular weight of 406.35 g/mol, XLogP of -0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(methylsulfonylsulfamoyl)ethyl] 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 118029372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).