[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C22H25NO7S — CID 39907902

IUPAC[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H25NO7S/c1-15(21(24)16-5-9-18(10-6-16)23-31(2,26)27)30-22(25)17-7-11-19(12-8-17)29-14-20-4-3-13-28-20/h5-12,15,20,23H,3-4,13-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyURSYOYIEQAWLQP-FOIQADDNSA-N
MW447.51 g/mol
LogP3.04
Rot. Bonds9

About [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 39907902) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID39907902
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H25NO7S/c1-15(21(24)16-5-9-18(10-6-16)23-31(2,26)27)30-22(25)17-7-11-19(12-8-17)29-14-20-4-3-13-28-20/h5-12,15,20,23H,3-4,13-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyURSYOYIEQAWLQP-FOIQADDNSA-N
XLogP3.04
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N-[4-(methanesulfonamido)phenyl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 36818148
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42915712
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562745
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8562360
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8561650
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 39907902) is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is C[C@@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is URSYOYIEQAWLQP-FOIQADDNSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-15(21(24)16-5-9-18(10-6-16)23-31(2,26)27)30-22(25)17-7-11-19(12-8-17)29-14-20-4-3-13-28-20/h5-12,15,20,23H,3-4,13-14H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 447.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 39907902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).