3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide

C22H23N3O6S — CID 24982169

IUPAC3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCOCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O6S/c1-30-13-12-23-21(26)19-18(15-32(28,29)17-10-6-3-7-11-17)25-31-20(19)22(27)24-14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyXTENHFBNFLYQFI-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.95
Rot. Bonds10

About 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide

3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24982169) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24982169
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCOCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O6S/c1-30-13-12-23-21(26)19-18(15-32(28,29)17-10-6-3-7-11-17)25-31-20(19)22(27)24-14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyXTENHFBNFLYQFI-UHFFFAOYSA-N
XLogP1.95
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide (CID 24982169) is 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide is COCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is XTENHFBNFLYQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-30-13-12-23-21(26)19-18(15-32(28,29)17-10-6-3-7-11-17)25-31-20(19)22(27)24-14-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24982169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).