2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

C21H22ClN3O3S — CID 2356499

IUPAC2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3
InChIKeyIJZRJYXXPNUMQH-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.89
Rot. Bonds4

About 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole

2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 2356499) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID2356499
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3
InChIKeyIJZRJYXXPNUMQH-UHFFFAOYSA-N
XLogP3.89
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 2356499) is 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is IJZRJYXXPNUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-15-7-9-16(10-8-15)29(26,27)20-21(25-13-11-24(2)12-14-25)28-19(23-20)17-5-3-4-6-18(17)22/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 431.95 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 2356499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).