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

C21H20N2O5S — CID 16650026

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O5S/c1-3-9-22-20-21(23-19(28-20)15-6-4-5-14(2)12-15)29(24,25)16-7-8-17-18(13-16)27-11-10-26-17/h3-8,12-13,22H,1,9-11H2,2H3
InChIKeyBUFCJUQZPKXKMG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.85
Rot. Bonds6

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (PubChem CID 16650026) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
PubChem CID16650026
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O5S/c1-3-9-22-20-21(23-19(28-20)15-6-4-5-14(2)12-15)29(24,25)16-7-8-17-18(13-16)27-11-10-26-17/h3-8,12-13,22H,1,9-11H2,2H3
InChIKeyBUFCJUQZPKXKMG-UHFFFAOYSA-N
XLogP3.85
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (CID 16650026) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-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-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is C=CCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The InChIKey is BUFCJUQZPKXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-9-22-20-21(23-19(28-20)15-6-4-5-14(2)12-15)29(24,25)16-7-8-17-18(13-16)27-11-10-26-17/h3-8,12-13,22H,1,9-11H2,2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine has a molecular weight of 412.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is sourced from PubChem (CID 16650026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).