methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate

C15H10F5NO4S — CID 102431537

IUPACmethyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C15H10F5NO4S/c1-25-15(22)13(7-5-3-2-4-6-7)21-26(23,24)14-11(19)9(17)8(16)10(18)12(14)20/h2-6,13,21H,1H3/t13-/m0/s1
InChIKeyGVNHHIUYXXJNJM-ZDUSSCGKSA-N
MW395.31 g/mol
LogP2.57
Rot. Bonds5

About methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate

methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate (PubChem CID 102431537) has the molecular formula C15H10F5NO4S and a molecular weight of 395.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
PubChem CID102431537
Molecular FormulaC15H10F5NO4S
Molecular Weight395.31 g/mol
Exact Mass395.03
IUPAC Namemethyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C15H10F5NO4S/c1-25-15(22)13(7-5-3-2-4-6-7)21-26(23,24)14-11(19)9(17)8(16)10(18)12(14)20/h2-6,13,21H,1H3/t13-/m0/s1
InChIKeyGVNHHIUYXXJNJM-ZDUSSCGKSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl 2-(1-fluoroethylsulfonylamino)-2-phenylacetate
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(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-2-phenylacetamide
CID 94579625
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
methyl 2-(methoxycarbonylsulfamoylamino)-2-phenylacetate
CID 114465514
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
CID 3675533
methyl 2-phenyl-2-(1H-pyrazol-5-ylsulfonylamino)acetate
CID 102692927
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate (CID 102431537) is methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate is COC(=O)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is GVNHHIUYXXJNJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10F5NO4S/c1-25-15(22)13(7-5-3-2-4-6-7)21-26(23,24)14-11(19)9(17)8(16)10(18)12(14)20/h2-6,13,21H,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate?
methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 395.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 102431537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).