1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid

C14H17ClN2O8S — CID 162306944

IUPAC1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)C1NCCN(C(=O)c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H13ClN2O5.CH4O3S/c14-8-3-1-2-7(6-8)11(17)16-5-4-15-9(12(18)19)10(16)13(20)21;1-5(2,3)4/h1-3,6,9-10,15H,4-5H2,(H,18,19)(H,20,21);1H3,(H,2,3,4)
InChIKeySTOUPZSJEQSANL-UHFFFAOYSA-N
MW408.82 g/mol
LogP-0.20
Rot. Bonds3

About 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid

1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid (PubChem CID 162306944) has the molecular formula C14H17ClN2O8S and a molecular weight of 408.82 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid
PubChem CID162306944
Molecular FormulaC14H17ClN2O8S
Molecular Weight408.82 g/mol
Exact Mass408.04
IUPAC Name1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(O)C1NCCN(C(=O)c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H13ClN2O5.CH4O3S/c14-8-3-1-2-7(6-8)11(17)16-5-4-15-9(12(18)19)10(16)13(20)21;1-5(2,3)4/h1-3,6,9-10,15H,4-5H2,(H,18,19)(H,20,21);1H3,(H,2,3,4)
InChIKeySTOUPZSJEQSANL-UHFFFAOYSA-N
XLogP-0.20
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)benzoyl]piperazine-2,3-dicarboxylic acid
CID 10384642
(2R,3S)-1-(7-bromo-9,10-dihydrophenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic acid
CID 11351608
(3-chlorophenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980085
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
N-(3-chlorophenyl)-3-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119472953
1-(3,3-diphenylpropanoyl)piperazine-2,3-dicarboxylic acid
CID 11773472
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
3-(2,3-dimethylpiperazine-1-carbonyl)-N-methylbenzamide;hydrochloride
CID 120569899
(3-chlorophenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 42891355
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid?
The IUPAC name of 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid (CID 162306944) is 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid.
What is the SMILES notation for 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid?
The canonical SMILES for 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid is CS(=O)(=O)O.O=C(O)C1NCCN(C(=O)c2cccc(Cl)c2)C1C(=O)O.
What is the InChIKey of 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid?
The InChIKey is STOUPZSJEQSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5.CH4O3S/c14-8-3-1-2-7(6-8)11(17)16-5-4-15-9(12(18)19)10(16)13(20)21;1-5(2,3)4/h1-3,6,9-10,15H,4-5H2,(H,18,19)(H,20,21);1H3,(H,2,3,4).
What are the key properties of 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid?
1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid has a molecular weight of 408.82 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid is sourced from PubChem (CID 162306944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).