tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate

C16H21F3N2O5S — CID 56548130

IUPACtert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O5S/c1-15(2,3)26-14(23)10-21(4)13(22)9-20-27(24,25)12-7-5-6-11(8-12)16(17,18)19/h5-8,20H,9-10H2,1-4H3
InChIKeyFRVNQXIMHUSQED-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate

tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate (PubChem CID 56548130) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
PubChem CID56548130
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Nametert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O5S/c1-15(2,3)26-14(23)10-21(4)13(22)9-20-27(24,25)12-7-5-6-11(8-12)16(17,18)19/h5-8,20H,9-10H2,1-4H3
InChIKeyFRVNQXIMHUSQED-UHFFFAOYSA-N
XLogP1.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55328980
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78781511
N-(3-amino-4-methylpentyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119660989
N-(2-methoxyphenyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548694
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
CID 119954511
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324335
methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
CID 56549141
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55416151
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
N-(4-ethoxy-3-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 86891705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate (CID 56548130) is tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate is CN(CC(=O)OC(C)(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate?
The InChIKey is FRVNQXIMHUSQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O5S/c1-15(2,3)26-14(23)10-21(4)13(22)9-20-27(24,25)12-7-5-6-11(8-12)16(17,18)19/h5-8,20H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate?
tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate has a molecular weight of 410.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 56548130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).