methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate

C22H21NO7S — CID 118146958

IUPACmethyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H21NO7S/c1-29-22(26)16-5-3-14(4-6-16)15-7-9-17(10-8-15)23-12-20-21(25)19(24)11-18(30-20)13-31(2,27)28/h3-11,23,25H,12-13H2,1-2H3
InChIKeyHGHBLUITRGKFDB-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate

methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate (PubChem CID 118146958) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
PubChem CID118146958
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Namemethyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H21NO7S/c1-29-22(26)16-5-3-14(4-6-16)15-7-9-17(10-8-15)23-12-20-21(25)19(24)11-18(30-20)13-31(2,27)28/h3-11,23,25H,12-13H2,1-2H3
InChIKeyHGHBLUITRGKFDB-UHFFFAOYSA-N
XLogP2.96
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate with MolForge

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Related Compounds

Methyl 2-fluoro-4-[4-(methylsulfonylmethylamino)phenyl]benzoate
CID 67372571
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752843
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753228
[4-(4-Methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 21179689
[2-(4-Fluoroanilino)-2-oxo-1-phenylethyl] 4-(methylsulfonylmethyl)benzoate
CID 42977651
Ethyl 4-{[(4,4-dioxido-3-phenyl-5,6-dihydro-1,4-oxathiin-2-yl)carbonyl]amino}benzoate
CID 39339030
Methyl 4-{[(4,4-dioxido-3-phenyl-5,6-dihydro-1,4-oxathiin-2-yl)carbonyl]amino}benzoate
CID 39347648
2-Anilinoethyl 4-(2-acetyloxyacetyl)benzoate
CID 68488902
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
4-[4-[(6-Ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid
CID 123185013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate (CID 118146958) is methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The InChIKey is HGHBLUITRGKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-29-22(26)16-5-3-14(4-6-16)15-7-9-17(10-8-15)23-12-20-21(25)19(24)11-18(30-20)13-31(2,27)28/h3-11,23,25H,12-13H2,1-2H3.
What are the key properties of methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate has a molecular weight of 443.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate is sourced from PubChem (CID 118146958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).