[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate

C11H9BrF2N2O4S — CID 7485285

IUPAC[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
SMILESC[C@@H](C#N)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C11H9BrF2N2O4S/c1-6(4-15)20-10(17)5-16-21(18,19)11-8(12)2-7(13)3-9(11)14/h2-3,6,16H,5H2,1H3/t6-/m0/s1
InChIKeyUQTCXLFYDSYHII-LURJTMIESA-N
MW383.17 g/mol
LogP1.46
Rot. Bonds5

About [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate

[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate (PubChem CID 7485285) has the molecular formula C11H9BrF2N2O4S and a molecular weight of 383.17 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
PubChem CID7485285
Molecular FormulaC11H9BrF2N2O4S
Molecular Weight383.17 g/mol
Exact Mass381.94
IUPAC Name[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
SMILESC[C@@H](C#N)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C11H9BrF2N2O4S/c1-6(4-15)20-10(17)5-16-21(18,19)11-8(12)2-7(13)3-9(11)14/h2-3,6,16H,5H2,1H3/t6-/m0/s1
InChIKeyUQTCXLFYDSYHII-LURJTMIESA-N
XLogP1.46
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Bromo-4,6-difluorobenzenesulfonamido)acetic acid
CID 2443162
Ethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]acetate
CID 16060178
Ethyl 2-(4-bromobenzenesulfonamido)acetate
CID 3118650
Tert-butyl 2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetate
CID 162751615
Tert-butyl 2-[(6-bromo-2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 162751756
Tert-butyl 2-[(2-bromo-3,5,6-trifluorophenyl)sulfonylamino]acetate
CID 162751836
2-[(2-Bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 2443161
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485281
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485283
[(1R)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485286
Cyanomethyl 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485287
[(1S)-1-cyanoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954194

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate (CID 7485285) is [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate is C[C@@H](C#N)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The InChIKey is UQTCXLFYDSYHII-LURJTMIESA-N. The full InChI is InChI=1S/C11H9BrF2N2O4S/c1-6(4-15)20-10(17)5-16-21(18,19)11-8(12)2-7(13)3-9(11)14/h2-3,6,16H,5H2,1H3/t6-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate has a molecular weight of 383.17 g/mol, XLogP of 1.46, 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-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7485285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).