4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid

C18H22N2O8S — CID 22464286

IUPAC4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
SMILESCOCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)O)C(C)C2C(=O)O)cc1
InChIInChI=1S/C18H22N2O8S/c1-13-16(17(21)22)20(10-9-19(13)18(23)24)29(25,26)15-7-5-14(6-8-15)28-12-4-3-11-27-2/h5-8,13,16H,9-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySQPARRNDSPDZEY-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.54
Rot. Bonds6

About 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid

4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid (PubChem CID 22464286) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
PubChem CID22464286
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
SMILESCOCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)O)C(C)C2C(=O)O)cc1
InChIInChI=1S/C18H22N2O8S/c1-13-16(17(21)22)20(10-9-19(13)18(23)24)29(25,26)15-7-5-14(6-8-15)28-12-4-3-11-27-2/h5-8,13,16H,9-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySQPARRNDSPDZEY-UHFFFAOYSA-N
XLogP0.54
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
3-methyl-4-methylsulfonyl-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 22464265
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612884
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
CID 22464311
1-acetyl-N-hydroxy-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151863230
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083322
1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 70089778
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid (CID 22464286) is 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid is COCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)O)C(C)C2C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid?
The InChIKey is SQPARRNDSPDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-13-16(17(21)22)20(10-9-19(13)18(23)24)29(25,26)15-7-5-14(6-8-15)28-12-4-3-11-27-2/h5-8,13,16H,9-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid?
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid has a molecular weight of 426.45 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 22464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).