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

C16H20N2O6S — CID 7744672

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)15(20)11-24-16(21)13-3-5-14(6-4-13)25(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyCGQFLOIPLXFWEV-UHFFFAOYSA-N
MW368.41 g/mol
LogP-0.06
Rot. Bonds4

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

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 7744672) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID7744672
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)15(20)11-24-16(21)13-3-5-14(6-4-13)25(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyCGQFLOIPLXFWEV-UHFFFAOYSA-N
XLogP-0.06
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 7744672) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate is CC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is CGQFLOIPLXFWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)15(20)11-24-16(21)13-3-5-14(6-4-13)25(2,22)23/h3-6H,7-11H2,1-2H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 368.41 g/mol, XLogP of -0.06, 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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).