(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C19H17FN2O5S — CID 2652352

IUPAC(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C19H17FN2O5S/c20-18-6-5-16(28(24,25)22-7-9-26-10-8-22)11-17(18)19(23)27-13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2
InChIKeyCTCPXCVYUIATBJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.08
Rot. Bonds5

About (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2652352) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2652352
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C19H17FN2O5S/c20-18-6-5-16(28(24,25)22-7-9-26-10-8-22)11-17(18)19(23)27-13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2
InChIKeyCTCPXCVYUIATBJ-UHFFFAOYSA-N
XLogP2.08
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 18532475
(4-aminoquinazolin-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 55453452
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530508
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 42986052
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530525
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 24557397

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2652352) is (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CTCPXCVYUIATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c20-18-6-5-16(28(24,25)22-7-9-26-10-8-22)11-17(18)19(23)27-13-15-4-2-1-3-14(15)12-21/h1-6,11H,7-10,13H2.
What are the key properties of (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 404.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2652352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).