[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C20H20F2N2O6S — CID 41022265

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@H]1CCCO1
InChIInChI=1S/C20H20F2N2O6S/c21-17-8-7-16(10-18(17)22)31(27,28)24-14-5-3-13(4-6-14)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25)/t15-/m1/s1
InChIKeyIALQHZHIVIUMGC-OAHLLOKOSA-N
MW454.45 g/mol
LogP2.22
Rot. Bonds8

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 41022265) has the molecular formula C20H20F2N2O6S and a molecular weight of 454.45 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID41022265
Molecular FormulaC20H20F2N2O6S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@H]1CCCO1
InChIInChI=1S/C20H20F2N2O6S/c21-17-8-7-16(10-18(17)22)31(27,28)24-14-5-3-13(4-6-14)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25)/t15-/m1/s1
InChIKeyIALQHZHIVIUMGC-OAHLLOKOSA-N
XLogP2.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25042472
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
CID 25040907
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25043064
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 41022265) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is IALQHZHIVIUMGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20F2N2O6S/c21-17-8-7-16(10-18(17)22)31(27,28)24-14-5-3-13(4-6-14)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 454.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 41022265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).