4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole

C24H22ClN3O5S3 — CID 172898275

IUPAC4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H22ClN3O5S3/c1-17-4-8-20(9-5-17)36(31,32)28-14-12-27(13-15-28)24-23(26-22(33-24)21-3-2-16-34-21)35(29,30)19-10-6-18(25)7-11-19/h2-11,16H,12-15H2,1H3
InChIKeyPXRHKZCDZBKJLF-UHFFFAOYSA-N
MW564.11 g/mol
LogP4.71
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole

4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 172898275) has the molecular formula C24H22ClN3O5S3 and a molecular weight of 564.11 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID172898275
Molecular FormulaC24H22ClN3O5S3
Molecular Weight564.11 g/mol
Exact Mass563.04
IUPAC Name4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H22ClN3O5S3/c1-17-4-8-20(9-5-17)36(31,32)28-14-12-27(13-15-28)24-23(26-22(33-24)21-3-2-16-34-21)35(29,30)19-10-6-18(25)7-11-19/h2-11,16H,12-15H2,1H3
InChIKeyPXRHKZCDZBKJLF-UHFFFAOYSA-N
XLogP4.71
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methylphenyl)-[4-[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]methanone
CID 53045073
[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 53045035
5-(azepan-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
CID 5267327
4-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
CID 5267500
2-(4-chlorophenyl)-5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2354466
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-yl-1,3-oxazole
CID 5267221
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
CID 18825490
5-(4-benzhydrylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazole
CID 5267348
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667
2-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2348522

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole (CID 172898275) is 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole is Cc1ccc(S(=O)(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is PXRHKZCDZBKJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S3/c1-17-4-8-20(9-5-17)36(31,32)28-14-12-27(13-15-28)24-23(26-22(33-24)21-3-2-16-34-21)35(29,30)19-10-6-18(25)7-11-19/h2-11,16H,12-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole?
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 564.11 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 172898275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).