4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid

C15H20N2O6S — CID 91019493

IUPAC4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCOCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)O)cc1
InChIInChI=1S/C15H20N2O6S/c1-11(18)16-7-8-17(14(9-16)15(19)20)24(21,22)13-5-3-12(4-6-13)10-23-2/h3-6,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyZEHZRJIKVIXLQZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.14
Rot. Bonds5

About 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid

4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 91019493) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID91019493
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCOCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)O)cc1
InChIInChI=1S/C15H20N2O6S/c1-11(18)16-7-8-17(14(9-16)15(19)20)24(21,22)13-5-3-12(4-6-13)10-23-2/h3-6,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyZEHZRJIKVIXLQZ-UHFFFAOYSA-N
XLogP0.14
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91537330
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 91115558
4-acetyl-1-(2,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 90987575
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 140991391
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 91019493) is 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is COCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)O)cc1.
What is the InChIKey of 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is ZEHZRJIKVIXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-11(18)16-7-8-17(14(9-16)15(19)20)24(21,22)13-5-3-12(4-6-13)10-23-2/h3-6,14H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91019493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).