4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine

C22H22N2O6S — CID 16649912

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O6S/c1-3-11-23-21-22(24-20(30-21)15-5-7-16(8-6-15)27-4-2)31(25,26)17-9-10-18-19(14-17)29-13-12-28-18/h3,5-10,14,23H,1,4,11-13H2,2H3
InChIKeyCUJXUEJVXNKVSU-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.94
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (PubChem CID 16649912) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
PubChem CID16649912
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O6S/c1-3-11-23-21-22(24-20(30-21)15-5-7-16(8-6-15)27-4-2)31(25,26)17-9-10-18-19(14-17)29-13-12-28-18/h3,5-10,14,23H,1,4,11-13H2,2H3
InChIKeyCUJXUEJVXNKVSU-UHFFFAOYSA-N
XLogP3.94
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine
CID 16649900
4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18826076
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 16650026
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 16649902
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 16649810
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649923
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 16649956
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methylpropyl)-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649928
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16649809
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 16649875
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-ethoxypropyl)-2-phenyl-1,3-oxazol-5-amine
CID 16649622
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 16649782

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (CID 16649912) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is C=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The InChIKey is CUJXUEJVXNKVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-11-23-21-22(24-20(30-21)15-5-7-16(8-6-15)27-4-2)31(25,26)17-9-10-18-19(14-17)29-13-12-28-18/h3,5-10,14,23H,1,4,11-13H2,2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine has a molecular weight of 442.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is sourced from PubChem (CID 16649912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).