[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C17H22N2O6S — CID 7849377

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)CC1
InChIInChI=1S/C17H22N2O6S/c1-12-4-5-14(26(3,23)24)10-15(12)17(22)25-11-16(21)19-8-6-18(7-9-19)13(2)20/h4-5,10H,6-9,11H2,1-3H3
InChIKeyISUSWRHLTSWZMY-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.25
Rot. Bonds4

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849377) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849377
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)CC1
InChIInChI=1S/C17H22N2O6S/c1-12-4-5-14(26(3,23)24)10-15(12)17(22)25-11-16(21)19-8-6-18(7-9-19)13(2)20/h4-5,10H,6-9,11H2,1-3H3
InChIKeyISUSWRHLTSWZMY-UHFFFAOYSA-N
XLogP0.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917623
(2-morpholin-4-yl-2-oxoethyl) 2-chloro-5-methylsulfonylbenzoate
CID 7466290
[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679189
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849377) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is CC(=O)N1CCN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ISUSWRHLTSWZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-12-4-5-14(26(3,23)24)10-15(12)17(22)25-11-16(21)19-8-6-18(7-9-19)13(2)20/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 382.44 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).