2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

C21H20Cl3N3O3S — CID 53084974

IUPAC2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H20Cl3N3O3S/c1-14-20(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)17-5-6-18(23)19(24)12-17/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXSKMPBABHQNKTF-UHFFFAOYSA-N
MW500.84 g/mol
LogP5.12
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 53084974) has the molecular formula C21H20Cl3N3O3S and a molecular weight of 500.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID53084974
Molecular FormulaC21H20Cl3N3O3S
Molecular Weight500.84 g/mol
Exact Mass499.03
IUPAC Name2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H20Cl3N3O3S/c1-14-20(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)17-5-6-18(23)19(24)12-17/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXSKMPBABHQNKTF-UHFFFAOYSA-N
XLogP5.12
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53084876
[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 56760461
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
N-(4-chlorophenyl)-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxamide
CID 46364592
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53084890
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 53084974) is 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is XSKMPBABHQNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O3S/c1-14-20(25-21(30-14)15-3-2-4-16(22)11-15)13-26-7-9-27(10-8-26)31(28,29)17-5-6-18(23)19(24)12-17/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 500.84 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 53084974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).