2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C13H19N3O4S — CID 61026528

IUPAC2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)COc2ccccc2N)CC1
InChIInChI=1S/C13H19N3O4S/c1-21(18,19)16-8-6-15(7-9-16)13(17)10-20-12-5-3-2-4-11(12)14/h2-5H,6-10,14H2,1H3
InChIKeyWFWDBYGHAZEDDO-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.25
Rot. Bonds4

About 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 61026528) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID61026528
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)COc2ccccc2N)CC1
InChIInChI=1S/C13H19N3O4S/c1-21(18,19)16-8-6-15(7-9-16)13(17)10-20-12-5-3-2-4-11(12)14/h2-5H,6-10,14H2,1H3
InChIKeyWFWDBYGHAZEDDO-UHFFFAOYSA-N
XLogP-0.25
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224
2-(2-aminophenoxy)-1-piperazin-1-ylethanone
CID 82510509
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
2-(2-aminophenoxy)-1-(4-ethylpiperidin-1-yl)ethanone
CID 61115282
2-(1-methylindol-4-yl)oxy-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110205754
2-(2-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43133117
2-(2-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63973808
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
1-[2-(2-aminophenoxy)acetyl]-N-methylpiperidine-4-carboxamide
CID 43575397
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 81395584

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 61026528) is 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)COc2ccccc2N)CC1.
What is the InChIKey of 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is WFWDBYGHAZEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-21(18,19)16-8-6-15(7-9-16)13(17)10-20-12-5-3-2-4-11(12)14/h2-5H,6-10,14H2,1H3.
What are the key properties of 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 313.38 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 61026528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).