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

C21H21N3O7S — CID 16532331

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O7S/c1-28-17-8-7-16(13-18(17)32(26,27)24-9-11-29-12-10-24)21(25)30-14-19-22-23-20(31-19)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyYSFLKYVNVVOIHM-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.12
Rot. Bonds7

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16532331) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16532331
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O7S/c1-28-17-8-7-16(13-18(17)32(26,27)24-9-11-29-12-10-24)21(25)30-14-19-22-23-20(31-19)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyYSFLKYVNVVOIHM-UHFFFAOYSA-N
XLogP2.12
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 16532331) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YSFLKYVNVVOIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-28-17-8-7-16(13-18(17)32(26,27)24-9-11-29-12-10-24)21(25)30-14-19-22-23-20(31-19)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 459.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16532331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).