5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

C23H24ClNO4S — CID 147847944

IUPAC5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C23H24ClNO4S/c1-16-6-10-19(11-7-16)23-25-22(17(2)29-23)15-30(27,28)14-21(26)5-3-4-18-8-12-20(24)13-9-18/h6-13H,3-5,14-15H2,1-2H3
InChIKeyHUGJMIZQYUEUQB-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.12
Rot. Bonds9

About 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (PubChem CID 147847944) has the molecular formula C23H24ClNO4S and a molecular weight of 445.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
PubChem CID147847944
Molecular FormulaC23H24ClNO4S
Molecular Weight445.97 g/mol
Exact Mass445.11
IUPAC Name5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C23H24ClNO4S/c1-16-6-10-19(11-7-16)23-25-22(17(2)29-23)15-30(27,28)14-21(26)5-3-4-18-8-12-20(24)13-9-18/h6-13H,3-5,14-15H2,1-2H3
InChIKeyHUGJMIZQYUEUQB-UHFFFAOYSA-N
XLogP5.12
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
CID 161351135
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158024821
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
CID 158067965
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 121359791
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860684
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
CID 158304294

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The IUPAC name of 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (CID 147847944) is 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccc(Cl)cc3)c(C)o2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The InChIKey is HUGJMIZQYUEUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S/c1-16-6-10-19(11-7-16)23-25-22(17(2)29-23)15-30(27,28)14-21(26)5-3-4-18-8-12-20(24)13-9-18/h6-13H,3-5,14-15H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one has a molecular weight of 445.97 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is sourced from PubChem (CID 147847944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).