2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole

C22H23ClN2O4S — CID 18890246

IUPAC2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCOc1ccc(S(=O)(=O)c2nc(-c3cccc(Cl)c3)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-15-10-12-25(13-11-15)22-21(24-20(29-22)16-4-3-5-17(23)14-16)30(26,27)19-8-6-18(28-2)7-9-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyYXMUAVAYKBERRF-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.07
Rot. Bonds5

About 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole

2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (PubChem CID 18890246) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
PubChem CID18890246
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCOc1ccc(S(=O)(=O)c2nc(-c3cccc(Cl)c3)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-15-10-12-25(13-11-15)22-21(24-20(29-22)16-4-3-5-17(23)14-16)30(26,27)19-8-6-18(28-2)7-9-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyYXMUAVAYKBERRF-UHFFFAOYSA-N
XLogP5.07
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (CID 18890246) is 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is COc1ccc(S(=O)(=O)c2nc(-c3cccc(Cl)c3)oc2N2CCC(C)CC2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The InChIKey is YXMUAVAYKBERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-15-10-12-25(13-11-15)22-21(24-20(29-22)16-4-3-5-17(23)14-16)30(26,27)19-8-6-18(28-2)7-9-19/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole has a molecular weight of 446.96 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18890246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).