2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole

C22H21ClN2O5S — CID 16649702

IUPAC2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1
InChIInChI=1S/C22H21ClN2O5S/c23-16-6-4-15(5-7-16)20-24-21(22(30-20)25-10-2-1-3-11-25)31(26,27)17-8-9-18-19(14-17)29-13-12-28-18/h4-9,14H,1-3,10-13H2
InChIKeySJBUFOCBVHFCMX-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.59
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole

2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole (PubChem CID 16649702) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
PubChem CID16649702
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1
InChIInChI=1S/C22H21ClN2O5S/c23-16-6-4-15(5-7-16)20-24-21(22(30-20)25-10-2-1-3-11-25)31(26,27)17-8-9-18-19(14-17)29-13-12-28-18/h4-9,14H,1-3,10-13H2
InChIKeySJBUFOCBVHFCMX-UHFFFAOYSA-N
XLogP4.59
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole (CID 16649702) is 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole is O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole?
The InChIKey is SJBUFOCBVHFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c23-16-6-4-15(5-7-16)20-24-21(22(30-20)25-10-2-1-3-11-25)31(26,27)17-8-9-18-19(14-17)29-13-12-28-18/h4-9,14H,1-3,10-13H2.
What are the key properties of 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole?
2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole has a molecular weight of 460.94 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole is sourced from PubChem (CID 16649702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).