[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

C11H11FN2O4S — CID 7961631

IUPAC[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESC[C@@H](C#N)OC(=O)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4S/c1-8(6-13)18-11(15)7-14-19(16,17)10-4-2-3-9(12)5-10/h2-5,8,14H,7H2,1H3/t8-/m0/s1
InChIKeyKNRSCTMLNLDFKK-QMMMGPOBSA-N
MW286.28 g/mol
LogP0.56
Rot. Bonds5

About [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (PubChem CID 7961631) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
PubChem CID7961631
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESC[C@@H](C#N)OC(=O)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O4S/c1-8(6-13)18-11(15)7-14-19(16,17)10-4-2-3-9(12)5-10/h2-5,8,14H,7H2,1H3/t8-/m0/s1
InChIKeyKNRSCTMLNLDFKK-QMMMGPOBSA-N
XLogP0.56
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961583
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (CID 7961631) is [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is C[C@@H](C#N)OC(=O)CNS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
The InChIKey is KNRSCTMLNLDFKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-8(6-13)18-11(15)7-14-19(16,17)10-4-2-3-9(12)5-10/h2-5,8,14H,7H2,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?
[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate has a molecular weight of 286.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7961631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).