[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate

C18H16Cl2FN2O7PS — CID 175322511

IUPAC[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25)
InChIKeyGBRQJYOWPDDMBW-UHFFFAOYSA-N
MW525.28 g/mol
LogP3.59
Rot. Bonds8

About [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate

[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate (PubChem CID 175322511) has the molecular formula C18H16Cl2FN2O7PS and a molecular weight of 525.28 g/mol. Its IUPAC name is [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
PubChem CID175322511
Molecular FormulaC18H16Cl2FN2O7PS
Molecular Weight525.28 g/mol
Exact Mass523.98
IUPAC Name[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25)
InChIKeyGBRQJYOWPDDMBW-UHFFFAOYSA-N
XLogP3.59
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 156567287
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379037
4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300778
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
CID 156743275
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
CID 167328219
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
CID 167328207
4-[2-(3-chlorophenyl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952755

Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The IUPAC name of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate (CID 175322511) is [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1(COc2ccc(C#N)c(F)c2)CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
The InChIKey is GBRQJYOWPDDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN2O7PS/c1-28-31(24,25)30-18(11-29-14-4-2-12(8-22)16(21)7-14)9-23(10-18)32(26,27)17-5-3-13(19)6-15(17)20/h2-7H,9-11H2,1H3,(H,24,25).
What are the key properties of [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate?
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate has a molecular weight of 525.28 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 175322511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).