5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile

C18H13ClN2O3S — CID 91901034

IUPAC5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-12-2-6-14(7-3-12)17-21-16(10-20)18(24-17)25(22,23)11-13-4-8-15(19)9-5-13/h2-9H,11H2,1H3
InChIKeyOXAVMGZSKSLYSI-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.15
Rot. Bonds4

About 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile

5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 91901034) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID91901034
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-12-2-6-14(7-3-12)17-21-16(10-20)18(24-17)25(22,23)11-13-4-8-15(19)9-5-13/h2-9H,11H2,1H3
InChIKeyOXAVMGZSKSLYSI-UHFFFAOYSA-N
XLogP4.15
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 91901034) is 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is OXAVMGZSKSLYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-12-2-6-14(7-3-12)17-21-16(10-20)18(24-17)25(22,23)11-13-4-8-15(19)9-5-13/h2-9H,11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 372.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 91901034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).