ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C19H19N3O5S2 — CID 654288

IUPACethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1
InChIInChI=1S/C19H19N3O5S2/c1-3-26-17(23)12-28-19-21-20-18(27-19)14-6-8-15(9-7-14)22-29(24,25)16-10-4-13(2)5-11-16/h4-11,22H,3,12H2,1-2H3
InChIKeyDHMMBOPJUQCCRQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 654288) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID654288
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Nameethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1
InChIInChI=1S/C19H19N3O5S2/c1-3-26-17(23)12-28-19-21-20-18(27-19)14-6-8-15(9-7-14)22-29(24,25)16-10-4-13(2)5-11-16/h4-11,22H,3,12H2,1-2H3
InChIKeyDHMMBOPJUQCCRQ-UHFFFAOYSA-N
XLogP3.50
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 654288) is ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1.
What is the InChIKey of ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DHMMBOPJUQCCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-3-26-17(23)12-28-19-21-20-18(27-19)14-6-8-15(9-7-14)22-29(24,25)16-10-4-13(2)5-11-16/h4-11,22H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 433.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 654288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).