[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C24H20F2N2O7S — CID 2453866

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F2N2O7S/c1-14(23(29)27-12-15-2-9-21-22(10-15)34-13-33-21)35-24(30)16-3-5-17(6-4-16)28-36(31,32)18-7-8-19(25)20(26)11-18/h2-11,14,28H,12-13H2,1H3,(H,27,29)/t14-/m1/s1
InChIKeyXCPUBMSKWMCXMN-CQSZACIVSA-N
MW518.49 g/mol
LogP3.36
Rot. Bonds8

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2453866) has the molecular formula C24H20F2N2O7S and a molecular weight of 518.49 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2453866
Molecular FormulaC24H20F2N2O7S
Molecular Weight518.49 g/mol
Exact Mass518.10
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F2N2O7S/c1-14(23(29)27-12-15-2-9-21-22(10-15)34-13-33-21)35-24(30)16-3-5-17(6-4-16)28-36(31,32)18-7-8-19(25)20(26)11-18/h2-11,14,28H,12-13H2,1H3,(H,27,29)/t14-/m1/s1
InChIKeyXCPUBMSKWMCXMN-CQSZACIVSA-N
XLogP3.36
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate
CID 2495917
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349310

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2453866) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is XCPUBMSKWMCXMN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20F2N2O7S/c1-14(23(29)27-12-15-2-9-21-22(10-15)34-13-33-21)35-24(30)16-3-5-17(6-4-16)28-36(31,32)18-7-8-19(25)20(26)11-18/h2-11,14,28H,12-13H2,1H3,(H,27,29)/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 518.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2453866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).