4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine

C20H19FN2O6S — CID 16649782

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
SMILESCOCCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19FN2O6S/c1-26-9-8-22-19-20(23-18(29-19)13-2-4-14(21)5-3-13)30(24,25)15-6-7-16-17(12-15)28-11-10-27-16/h2-7,12,22H,8-11H2,1H3
InChIKeyCCYQKNMOMFZJIX-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.14
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine (PubChem CID 16649782) has the molecular formula C20H19FN2O6S and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
PubChem CID16649782
Molecular FormulaC20H19FN2O6S
Molecular Weight434.45 g/mol
Exact Mass434.09
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
SMILESCOCCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19FN2O6S/c1-26-9-8-22-19-20(23-18(29-19)13-2-4-14(21)5-3-13)30(24,25)15-6-7-16-17(12-15)28-11-10-27-16/h2-7,12,22H,8-11H2,1H3
InChIKeyCCYQKNMOMFZJIX-UHFFFAOYSA-N
XLogP3.14
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 16649775
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine
CID 16650010
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16649767
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 18825123
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)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16650166
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16649809
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
N-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-amine
CID 16649797
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)-N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-1,3-oxazol-5-amine
CID 16649604
2-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 4704793

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine (CID 16649782) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine is COCCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine?
The InChIKey is CCYQKNMOMFZJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6S/c1-26-9-8-22-19-20(23-18(29-19)13-2-4-14(21)5-3-13)30(24,25)15-6-7-16-17(12-15)28-11-10-27-16/h2-7,12,22H,8-11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine has a molecular weight of 434.45 g/mol, XLogP of 3.14, 7 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-fluorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 16649782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).