4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine

C22H22N2O6S — CID 16649988

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)c1
InChIInChI=1S/C22H22N2O6S/c1-15-3-2-4-16(13-15)20-23-21(22(30-20)24-7-9-27-10-8-24)31(25,26)17-5-6-18-19(14-17)29-12-11-28-18/h2-6,13-14H,7-12H2,1H3
InChIKeyITVCOBCKWOPEFX-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.09
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine (PubChem CID 16649988) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
PubChem CID16649988
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)c1
InChIInChI=1S/C22H22N2O6S/c1-15-3-2-4-16(13-15)20-23-21(22(30-20)24-7-9-27-10-8-24)31(25,26)17-5-6-18-19(14-17)29-12-11-28-18/h2-6,13-14H,7-12H2,1H3
InChIKeyITVCOBCKWOPEFX-UHFFFAOYSA-N
XLogP3.09
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16958132
4-[4-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 1206113
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 16650047
4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824750
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825067
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine
CID 16650558
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 16650026
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
CID 16649702
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 16649664
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
CID 16650105
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)-2-(3-methylphenyl)-1,3-oxazol-5-amine
CID 16650010

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine (CID 16649988) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine is Cc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)c1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine?
The InChIKey is ITVCOBCKWOPEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-15-3-2-4-16(13-15)20-23-21(22(30-20)24-7-9-27-10-8-24)31(25,26)17-5-6-18-19(14-17)29-12-11-28-18/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine has a molecular weight of 442.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine is sourced from PubChem (CID 16649988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).