[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate

C11H11BrF2N2O5S — CID 7485281

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)C(N)=O
InChIInChI=1S/C11H11BrF2N2O5S/c1-5(11(15)18)21-9(17)4-16-22(19,20)10-7(12)2-6(13)3-8(10)14/h2-3,5,16H,4H2,1H3,(H2,15,18)/t5-/m0/s1
InChIKeyFZFPFAALNFQOLM-YFKPBYRVSA-N
MW401.19 g/mol
LogP0.42
Rot. Bonds6

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

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate (PubChem CID 7485281) has the molecular formula C11H11BrF2N2O5S and a molecular weight of 401.19 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
PubChem CID7485281
Molecular FormulaC11H11BrF2N2O5S
Molecular Weight401.19 g/mol
Exact Mass399.95
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)C(N)=O
InChIInChI=1S/C11H11BrF2N2O5S/c1-5(11(15)18)21-9(17)4-16-22(19,20)10-7(12)2-6(13)3-8(10)14/h2-3,5,16H,4H2,1H3,(H2,15,18)/t5-/m0/s1
InChIKeyFZFPFAALNFQOLM-YFKPBYRVSA-N
XLogP0.42
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate (CID 7485281) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate is C[C@H](OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
The InChIKey is FZFPFAALNFQOLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11BrF2N2O5S/c1-5(11(15)18)21-9(17)4-16-22(19,20)10-7(12)2-6(13)3-8(10)14/h2-3,5,16H,4H2,1H3,(H2,15,18)/t5-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate has a molecular weight of 401.19 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7485281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).