[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C24H19FN2O5S — CID 3652953

IUPAC[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1
InChIInChI=1S/C24H19FN2O5S/c25-22-10-7-20(15-23(22)33(29,30)27-11-13-31-14-12-27)24(28)32-21-8-5-19(6-9-21)18-3-1-17(16-26)2-4-18/h1-10,15H,11-14H2
InChIKeyPERHSIOQRRYVNY-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.60
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3652953) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3652953
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1
InChIInChI=1S/C24H19FN2O5S/c25-22-10-7-20(15-23(22)33(29,30)27-11-13-31-14-12-27)24(28)32-21-8-5-19(6-9-21)18-3-1-17(16-26)2-4-18/h1-10,15H,11-14H2
InChIKeyPERHSIOQRRYVNY-UHFFFAOYSA-N
XLogP3.60
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16551651
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2673628
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 3652953) is [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is N#Cc1ccc(-c2ccc(OC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PERHSIOQRRYVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c25-22-10-7-20(15-23(22)33(29,30)27-11-13-31-14-12-27)24(28)32-21-8-5-19(6-9-21)18-3-1-17(16-26)2-4-18/h1-10,15H,11-14H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 466.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3652953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).