methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate

C20H18ClFN2O6S — CID 167328186

IUPACmethyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C(=O)OC)cc3Cl)C2)cc1F
InChIInChI=1S/C20H18ClFN2O6S/c1-23-17-5-4-14(8-16(17)22)30-12-20(11-25)9-24(10-20)31(27,28)18-6-3-13(7-15(18)21)19(26)29-2/h3-8,25H,9-12H2,2H3
InChIKeyHUEBNMKSWYCFIJ-UHFFFAOYSA-N
MW468.89 g/mol
LogP2.88
Rot. Bonds7

About methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate

methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate (PubChem CID 167328186) has the molecular formula C20H18ClFN2O6S and a molecular weight of 468.89 g/mol. Its IUPAC name is methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
PubChem CID167328186
Molecular FormulaC20H18ClFN2O6S
Molecular Weight468.89 g/mol
Exact Mass468.06
IUPAC Namemethyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C(=O)OC)cc3Cl)C2)cc1F
InChIInChI=1S/C20H18ClFN2O6S/c1-23-17-5-4-14(8-16(17)22)30-12-20(11-25)9-24(10-20)31(27,28)18-6-3-13(7-15(18)21)19(26)29-2/h3-8,25H,9-12H2,2H3
InChIKeyHUEBNMKSWYCFIJ-UHFFFAOYSA-N
XLogP2.88
TPSA97.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328193
methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328206
4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 167328182
2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
CID 167328219
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 175822366
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
CID 167328207
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate (CID 167328186) is methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate is [C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C(=O)OC)cc3Cl)C2)cc1F.
What is the InChIKey of methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate?
The InChIKey is HUEBNMKSWYCFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O6S/c1-23-17-5-4-14(8-16(17)22)30-12-20(11-25)9-24(10-20)31(27,28)18-6-3-13(7-15(18)21)19(26)29-2/h3-8,25H,9-12H2,2H3.
What are the key properties of methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate?
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate has a molecular weight of 468.89 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 167328186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).