(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C20H17Cl2N3O6S — CID 2998670

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O6S/c21-15-11-16(22)17(32(27,28)25-6-8-29-9-7-25)10-14(15)20(26)30-12-18-23-24-19(31-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
InChIKeyNCTMOYWCFMRUSS-UHFFFAOYSA-N
MW498.34 g/mol
LogP3.42
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2998670) has the molecular formula C20H17Cl2N3O6S and a molecular weight of 498.34 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2998670
Molecular FormulaC20H17Cl2N3O6S
Molecular Weight498.34 g/mol
Exact Mass497.02
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O6S/c21-15-11-16(22)17(32(27,28)25-6-8-29-9-7-25)10-14(15)20(26)30-12-18-23-24-19(31-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
InChIKeyNCTMOYWCFMRUSS-UHFFFAOYSA-N
XLogP3.42
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-morpholin-4-ylsulfonylbenzamide
CID 16557594
2,4-Dichloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 90644499
2,4-Dichloro-5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 90644500
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528787
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521358
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521597
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528876
[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 16323670
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530472
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 2080308
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2427091
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2458380

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 2998670) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NCTMOYWCFMRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O6S/c21-15-11-16(22)17(32(27,28)25-6-8-29-9-7-25)10-14(15)20(26)30-12-18-23-24-19(31-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 498.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).