N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide

C15H22N4O5S — CID 55542636

IUPACN'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide
SMILESCS(=O)(=O)N1CCN(C(=O)CO/N=C(/N)COc2ccccc2)CC1
InChIInChI=1S/C15H22N4O5S/c1-25(21,22)19-9-7-18(8-10-19)15(20)12-24-17-14(16)11-23-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17)
InChIKeyXJXKRKHQHGDGMA-UHFFFAOYSA-N
MW370.43 g/mol
LogP-0.54
Rot. Bonds7

About N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide

N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide (PubChem CID 55542636) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide.

Molecular Properties

Compound NameN'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide
PubChem CID55542636
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC NameN'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide
SMILESCS(=O)(=O)N1CCN(C(=O)CO/N=C(/N)COc2ccccc2)CC1
InChIInChI=1S/C15H22N4O5S/c1-25(21,22)19-9-7-18(8-10-19)15(20)12-24-17-14(16)11-23-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17)
InChIKeyXJXKRKHQHGDGMA-UHFFFAOYSA-N
XLogP-0.54
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-phenoxyethanone
CID 51937065
1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone
CID 70802300
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide?
The IUPAC name of N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide (CID 55542636) is N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide.
What is the SMILES notation for N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide?
The canonical SMILES for N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide is CS(=O)(=O)N1CCN(C(=O)CO/N=C(/N)COc2ccccc2)CC1.
What is the InChIKey of N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide?
The InChIKey is XJXKRKHQHGDGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-25(21,22)19-9-7-18(8-10-19)15(20)12-24-17-14(16)11-23-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17).
What are the key properties of N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide?
N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide has a molecular weight of 370.43 g/mol, XLogP of -0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2-phenoxyethanimidamide is sourced from PubChem (CID 55542636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).