tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate

C13H18FNO4S — CID 4658727

IUPACtert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)9-15(4)20(17,18)11-7-5-6-10(14)8-11/h5-8H,9H2,1-4H3
InChIKeyLJQPVLWBTIWKKC-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate

tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 4658727) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID4658727
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Nametert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)9-15(4)20(17,18)11-7-5-6-10(14)8-11/h5-8H,9H2,1-4H3
InChIKeyLJQPVLWBTIWKKC-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
CID 3390799
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54941944
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 35623092
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 18170875
N-(2,4-difluorophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 3853010
(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
CID 55624065
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
CID 56548130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate (CID 4658727) is tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is LJQPVLWBTIWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)9-15(4)20(17,18)11-7-5-6-10(14)8-11/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate?
tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 303.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 4658727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).