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

C21H19ClFNO4S — CID 158304294

IUPAC1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
SMILESCc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO4S/c1-14-20(24-21(28-14)18-4-2-3-5-19(18)22)13-29(26,27)12-17(25)11-8-15-6-9-16(23)10-7-15/h2-7,9-10H,8,11-13H2,1H3
InChIKeyGMWRWAVFCPFMPW-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.56
Rot. Bonds8

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

1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one (PubChem CID 158304294) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
PubChem CID158304294
Molecular FormulaC21H19ClFNO4S
Molecular Weight435.90 g/mol
Exact Mass435.07
IUPAC Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
SMILESCc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO4S/c1-14-20(24-21(28-14)18-4-2-3-5-19(18)22)13-29(26,27)12-17(25)11-8-15-6-9-16(23)10-7-15/h2-7,9-10H,8,11-13H2,1H3
InChIKeyGMWRWAVFCPFMPW-UHFFFAOYSA-N
XLogP4.56
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one
CID 160669045
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
CID 152840571
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
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-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860849
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
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-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
CID 158067965

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one?
The IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one (CID 158304294) is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one is Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one?
The InChIKey is GMWRWAVFCPFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-14-20(24-21(28-14)18-4-2-3-5-19(18)22)13-29(26,27)12-17(25)11-8-15-6-9-16(23)10-7-15/h2-7,9-10H,8,11-13H2,1H3.
What are the key properties of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one?
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one has a molecular weight of 435.90 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 158304294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).