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

C22H26ClNO4S — CID 152840571

IUPAC1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
SMILESCc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCCC1=CCCCC1
InChIInChI=1S/C22H26ClNO4S/c1-16-21(24-22(28-16)19-12-5-6-13-20(19)23)15-29(26,27)14-18(25)11-7-10-17-8-3-2-4-9-17/h5-6,8,12-13H,2-4,7,9-11,14-15H2,1H3
InChIKeySYQOWRAFYLWAPT-UHFFFAOYSA-N
MW435.97 g/mol
LogP5.46
Rot. Bonds9

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

1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one (PubChem CID 152840571) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
PubChem CID152840571
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
SMILESCc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCCC1=CCCCC1
InChIInChI=1S/C22H26ClNO4S/c1-16-21(24-22(28-16)19-12-5-6-13-20(19)23)15-29(26,27)14-18(25)11-7-10-17-8-3-2-4-9-17/h5-6,8,12-13H,2-4,7,9-11,14-15H2,1H3
InChIKeySYQOWRAFYLWAPT-UHFFFAOYSA-N
XLogP5.46
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-4-(4-fluorophenyl)butan-2-one
CID 158304294
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
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-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
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-[[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
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
CID 161351135
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 20917007
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one?
The IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one (CID 152840571) is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one is Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)CCCC1=CCCCC1.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one?
The InChIKey is SYQOWRAFYLWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-16-21(24-22(28-16)19-12-5-6-13-20(19)23)15-29(26,27)14-18(25)11-7-10-17-8-3-2-4-9-17/h5-6,8,12-13H,2-4,7,9-11,14-15H2,1H3.
What are the key properties of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one?
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one has a molecular weight of 435.97 g/mol, XLogP of 5.46, 9 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]-5-(cyclohexen-1-yl)pentan-2-one is sourced from PubChem (CID 152840571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).