4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid

C13H14Cl2N2O5S — CID 91537330

IUPAC4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C13H14Cl2N2O5S/c1-8(18)16-4-5-17(12(7-16)13(19)20)23(21,22)9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,19,20)
InChIKeyCQQHOQCZGOICOY-UHFFFAOYSA-N
MW381.24 g/mol
LogP1.30
Rot. Bonds3

About 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid

4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid (PubChem CID 91537330) has the molecular formula C13H14Cl2N2O5S and a molecular weight of 381.24 g/mol. Its IUPAC name is 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
PubChem CID91537330
Molecular FormulaC13H14Cl2N2O5S
Molecular Weight381.24 g/mol
Exact Mass380.00
IUPAC Name4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C13H14Cl2N2O5S/c1-8(18)16-4-5-17(12(7-16)13(19)20)23(21,22)9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,19,20)
InChIKeyCQQHOQCZGOICOY-UHFFFAOYSA-N
XLogP1.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
4-acetyl-1-(2,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid
CID 90987575
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
3-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780418
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 106605662
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2078806

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid (CID 91537330) is 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)O)C1.
What is the InChIKey of 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid?
The InChIKey is CQQHOQCZGOICOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O5S/c1-8(18)16-4-5-17(12(7-16)13(19)20)23(21,22)9-2-3-10(14)11(15)6-9/h2-3,6,12H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid?
4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid has a molecular weight of 381.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(3,4-dichlorophenyl)sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91537330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).