4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine

C20H20N2O4S — CID 18826076

IUPAC4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-3-14-21-19-20(27(23,24)17-8-6-5-7-9-17)22-18(26-19)15-10-12-16(13-11-15)25-4-2/h3,5-13,21H,1,4,14H2,2H3
InChIKeyPQBUXSBVVDLFOJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.17
Rot. Bonds8

About 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine

4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (PubChem CID 18826076) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
PubChem CID18826076
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
SMILESC=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-3-14-21-19-20(27(23,24)17-8-6-5-7-9-17)22-18(26-19)15-10-12-16(13-11-15)25-4-2/h3,5-13,21H,1,4,14H2,2H3
InChIKeyPQBUXSBVVDLFOJ-UHFFFAOYSA-N
XLogP4.17
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine (CID 18826076) is 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is C=CCNc1oc(-c2ccc(OCC)cc2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
The InChIKey is PQBUXSBVVDLFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-14-21-19-20(27(23,24)17-8-6-5-7-9-17)22-18(26-19)15-10-12-16(13-11-15)25-4-2/h3,5-13,21H,1,4,14H2,2H3.
What are the key properties of 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine has a molecular weight of 384.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine is sourced from PubChem (CID 18826076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).