[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C17H20ClN3O4S — CID 110646748

IUPAC[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O4S/c1-12-16(13(2)25-19-12)17(22)20-7-9-21(10-8-20)26(23,24)11-14-5-3-4-6-15(14)18/h3-6H,7-11H2,1-2H3
InChIKeyPNKDFYPCIXOSOF-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.23
Rot. Bonds4

About [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 110646748) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID110646748
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O4S/c1-12-16(13(2)25-19-12)17(22)20-7-9-21(10-8-20)26(23,24)11-14-5-3-4-6-15(14)18/h3-6H,7-11H2,1-2H3
InChIKeyPNKDFYPCIXOSOF-UHFFFAOYSA-N
XLogP2.23
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110646744
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195
3,5-dimethyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 25404526
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796532
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110646737
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 121021611

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 110646748) is [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PNKDFYPCIXOSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-12-16(13(2)25-19-12)17(22)20-7-9-21(10-8-20)26(23,24)11-14-5-3-4-6-15(14)18/h3-6H,7-11H2,1-2H3.
What are the key properties of [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 397.88 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 110646748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).