methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate

C21H21FN2O6S — CID 156743305

IUPACmethyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(CO)(COc3ccc(C#N)c(F)c3)C2)c(C)c1
InChIInChI=1S/C21H21FN2O6S/c1-14-7-15(20(26)29-2)4-6-19(14)31(27,28)24-10-21(11-24,12-25)13-30-17-5-3-16(9-23)18(22)8-17/h3-8,25H,10-13H2,1-2H3
InChIKeyOIEXDLIJBLHNBX-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.85
Rot. Bonds7

About methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate

methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate (PubChem CID 156743305) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
PubChem CID156743305
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Namemethyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(CO)(COc3ccc(C#N)c(F)c3)C2)c(C)c1
InChIInChI=1S/C21H21FN2O6S/c1-14-7-15(20(26)29-2)4-6-19(14)31(27,28)24-10-21(11-24,12-25)13-30-17-5-3-16(9-23)18(22)8-17/h3-8,25H,10-13H2,1-2H3
InChIKeyOIEXDLIJBLHNBX-UHFFFAOYSA-N
XLogP1.85
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate with MolForge

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Related Compounds

methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 167328182
[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328193
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 175822366
[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328206
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
CID 156743275

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate (CID 156743305) is methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CC(CO)(COc3ccc(C#N)c(F)c3)C2)c(C)c1.
What is the InChIKey of methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate?
The InChIKey is OIEXDLIJBLHNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-14-7-15(20(26)29-2)4-6-19(14)31(27,28)24-10-21(11-24,12-25)13-30-17-5-3-16(9-23)18(22)8-17/h3-8,25H,10-13H2,1-2H3.
What are the key properties of methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate?
methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate has a molecular weight of 448.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate is sourced from PubChem (CID 156743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).