1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone

C16H22N2O4S — CID 56799528

IUPAC1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C16H22N2O4S/c1-23(20,21)15-4-2-3-14(11-15)22-12-16(19)18-9-7-17(8-10-18)13-5-6-13/h2-4,11,13H,5-10,12H2,1H3
InChIKeyVFLPBIJKVUMRHO-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.78
Rot. Bonds5

About 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone

1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 56799528) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID56799528
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C16H22N2O4S/c1-23(20,21)15-4-2-3-14(11-15)22-12-16(19)18-9-7-17(8-10-18)13-5-6-13/h2-4,11,13H,5-10,12H2,1H3
InChIKeyVFLPBIJKVUMRHO-UHFFFAOYSA-N
XLogP0.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
CID 56797127
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 95591231
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
1-(2-methyl-6-phenylmorpholin-4-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 47914947
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94627600
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-aminophenoxy)ethanone
CID 61109614
1-(4-cyclopropylpiperazin-1-yl)-2-(2-fluorophenoxy)ethanone
CID 110708570

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone (CID 56799528) is 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone is CS(=O)(=O)c1cccc(OCC(=O)N2CCN(C3CC3)CC2)c1.
What is the InChIKey of 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is VFLPBIJKVUMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-23(20,21)15-4-2-3-14(11-15)22-12-16(19)18-9-7-17(8-10-18)13-5-6-13/h2-4,11,13H,5-10,12H2,1H3.
What are the key properties of 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone?
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 338.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 56799528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).