2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid

C22H22N2O7S — CID 22464314

IUPAC2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)N(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)CCN1C(=O)O
InChIInChI=1S/C22H22N2O7S/c1-16-20(21(25)26)24(14-13-23(16)22(27)28)32(29,30)19-11-9-18(10-12-19)31-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,13-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyPWFKBSPBVBNCED-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.94
Rot. Bonds5

About 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid

2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid (PubChem CID 22464314) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid
PubChem CID22464314
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)N(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)CCN1C(=O)O
InChIInChI=1S/C22H22N2O7S/c1-16-20(21(25)26)24(14-13-23(16)22(27)28)32(29,30)19-11-9-18(10-12-19)31-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,13-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyPWFKBSPBVBNCED-UHFFFAOYSA-N
XLogP1.94
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid (CID 22464314) is 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid is CC1C(C(=O)O)N(S(=O)(=O)c2ccc(OCC#Cc3ccccc3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid?
The InChIKey is PWFKBSPBVBNCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-16-20(21(25)26)24(14-13-23(16)22(27)28)32(29,30)19-11-9-18(10-12-19)31-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,13-15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid?
2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 22464314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).