1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one

C18H22ClNO5S — CID 160669045

IUPAC1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one
SMILESCOCCCCC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2Cl)oc1C
InChIInChI=1S/C18H22ClNO5S/c1-13-17(20-18(25-13)15-8-3-4-9-16(15)19)12-26(22,23)11-14(21)7-5-6-10-24-2/h3-4,8-9H,5-7,10-12H2,1-2H3
InChIKeyRMRMEDAJVVHXTP-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.60
Rot. Bonds10

About 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one

1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one (PubChem CID 160669045) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one
PubChem CID160669045
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one
SMILESCOCCCCC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2Cl)oc1C
InChIInChI=1S/C18H22ClNO5S/c1-13-17(20-18(25-13)15-8-3-4-9-16(15)19)12-26(22,23)11-14(21)7-5-6-10-24-2/h3-4,8-9H,5-7,10-12H2,1-2H3
InChIKeyRMRMEDAJVVHXTP-UHFFFAOYSA-N
XLogP3.60
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
CID 152840571
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
CID 158304294
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
CID 161351135
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
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one?
The IUPAC name of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one (CID 160669045) is 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one is COCCCCC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2Cl)oc1C.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one?
The InChIKey is RMRMEDAJVVHXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-13-17(20-18(25-13)15-8-3-4-9-16(15)19)12-26(22,23)11-14(21)7-5-6-10-24-2/h3-4,8-9H,5-7,10-12H2,1-2H3.
What are the key properties of 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one?
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one has a molecular weight of 399.90 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one is sourced from PubChem (CID 160669045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).