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

C22H21N3O5S — CID 24980479

IUPAC3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-2-13-23-21(26)19-18(15-31(28,29)17-11-7-4-8-12-17)25-30-20(19)22(27)24-14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,23,26)(H,24,27)
InChIKeySWKZSHVJTYJPON-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.49
Rot. Bonds9

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

3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24980479) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID24980479
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
SMILESC=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-2-13-23-21(26)19-18(15-31(28,29)17-11-7-4-8-12-17)25-30-20(19)22(27)24-14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,23,26)(H,24,27)
InChIKeySWKZSHVJTYJPON-UHFFFAOYSA-N
XLogP2.49
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide (CID 24980479) is 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide is C=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is SWKZSHVJTYJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-2-13-23-21(26)19-18(15-31(28,29)17-11-7-4-8-12-17)25-30-20(19)22(27)24-14-16-9-5-3-6-10-16/h2-12H,1,13-15H2,(H,23,26)(H,24,27).
What are the key properties of 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide?
3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-N-benzyl-4-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24980479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).