5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide

C22H25N3O6S — CID 22431953

IUPAC5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OCC
InChIInChI=1S/C22H25N3O6S/c1-3-29-18-11-10-16(14-19(18)30-4-2)12-13-23-21(26)22-25-24-20(31-22)15-32(27,28)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26)
InChIKeyFNGXHRFIUBPLSE-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.81
Rot. Bonds11

About 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide

5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431953) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431953
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OCC
InChIInChI=1S/C22H25N3O6S/c1-3-29-18-11-10-16(14-19(18)30-4-2)12-13-23-21(26)22-25-24-20(31-22)15-32(27,28)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26)
InChIKeyFNGXHRFIUBPLSE-UHFFFAOYSA-N
XLogP2.81
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide (CID 22431953) is 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide is CCOc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OCC.
What is the InChIKey of 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is FNGXHRFIUBPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-29-18-11-10-16(14-19(18)30-4-2)12-13-23-21(26)22-25-24-20(31-22)15-32(27,28)17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,26).
What are the key properties of 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide?
5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).