2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C16H24N2O4S — CID 110804625

IUPAC2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H24N2O4S/c1-12-9-13(2)14(15(10-12)22-3)11-16(19)17-5-7-18(8-6-17)23(4,20)21/h9-10H,5-8,11H2,1-4H3
InChIKeyNKVLGLGMESDDNP-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110804625) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID110804625
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H24N2O4S/c1-12-9-13(2)14(15(10-12)22-3)11-16(19)17-5-7-18(8-6-17)23(4,20)21/h9-10H,5-8,11H2,1-4H3
InChIKeyNKVLGLGMESDDNP-UHFFFAOYSA-N
XLogP0.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110771686
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110801925
2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816968
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
ethyl 4-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818639
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804596

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 110804625) is 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is COc1cc(C)cc(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is NKVLGLGMESDDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-9-13(2)14(15(10-12)22-3)11-16(19)17-5-7-18(8-6-17)23(4,20)21/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 340.45 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110804625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).