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

C27H26ClN3O4S — CID 18825490

IUPAC4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccc(N2CCN(c3oc(-c4ccc(C)cc4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H26ClN3O4S/c1-19-3-5-20(6-4-19)25-29-26(36(32,33)24-13-7-21(28)8-14-24)27(35-25)31-17-15-30(16-18-31)22-9-11-23(34-2)12-10-22/h3-14H,15-18H2,1-2H3
InChIKeyHAQVLZVHWHPHLY-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.47
Rot. Bonds6

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

4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 18825490) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID18825490
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Name4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccc(N2CCN(c3oc(-c4ccc(C)cc4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H26ClN3O4S/c1-19-3-5-20(6-4-19)25-29-26(36(32,33)24-13-7-21(28)8-14-24)27(35-25)31-17-15-30(16-18-31)22-9-11-23(34-2)12-10-22/h3-14H,15-18H2,1-2H3
InChIKeyHAQVLZVHWHPHLY-UHFFFAOYSA-N
XLogP5.47
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole (CID 18825490) is 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole is COc1ccc(N2CCN(c3oc(-c4ccc(C)cc4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is HAQVLZVHWHPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-19-3-5-20(6-4-19)25-29-26(36(32,33)24-13-7-21(28)8-14-24)27(35-25)31-17-15-30(16-18-31)22-9-11-23(34-2)12-10-22/h3-14H,15-18H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole?
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 524.04 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 18825490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).