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

C27H23Cl2N3O5S — CID 16650284

IUPAC2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H23Cl2N3O5S/c28-18-4-3-5-19(16-18)31-10-12-32(13-11-31)27-26(30-25(37-27)21-6-1-2-7-22(21)29)38(33,34)20-8-9-23-24(17-20)36-15-14-35-23/h1-9,16-17H,10-15H2
InChIKeyZBCFTSTXKYESNL-UHFFFAOYSA-N
MW572.47 g/mol
LogP5.58
Rot. Bonds5

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

2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole (PubChem CID 16650284) has the molecular formula C27H23Cl2N3O5S and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
PubChem CID16650284
Molecular FormulaC27H23Cl2N3O5S
Molecular Weight572.47 g/mol
Exact Mass571.07
IUPAC Name2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H23Cl2N3O5S/c28-18-4-3-5-19(16-18)31-10-12-32(13-11-31)27-26(30-25(37-27)21-6-1-2-7-22(21)29)38(33,34)20-8-9-23-24(17-20)36-15-14-35-23/h1-9,16-17H,10-15H2
InChIKeyZBCFTSTXKYESNL-UHFFFAOYSA-N
XLogP5.58
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 16650047
4-[2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazol-5-yl]morpholine
CID 987252
5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650058
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]morpholine
CID 16650558
4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole
CID 18826888
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890240
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
CID 18826518
N-[2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 16650298
5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole
CID 18825223
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16649988

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole (CID 16650284) is 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole is O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The InChIKey is ZBCFTSTXKYESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S/c28-18-4-3-5-19(16-18)31-10-12-32(13-11-31)27-26(30-25(37-27)21-6-1-2-7-22(21)29)38(33,34)20-8-9-23-24(17-20)36-15-14-35-23/h1-9,16-17H,10-15H2.
What are the key properties of 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole has a molecular weight of 572.47 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole is sourced from PubChem (CID 16650284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).