4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid

C22H21NO7S — CID 46938516

IUPAC4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
SMILESC#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C22H21NO7S/c1-2-11-23-12-9-22(10-13-23,21(24)25)31(26,27)18-6-3-16(4-7-18)30-17-5-8-19-20(14-17)29-15-28-19/h1,3-8,14H,9-13,15H2,(H,24,25)
InChIKeyLFEQURSQLMYHAG-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.53
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid

4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid (PubChem CID 46938516) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
PubChem CID46938516
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
SMILESC#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C22H21NO7S/c1-2-11-23-12-9-22(10-13-23,21(24)25)31(26,27)18-6-3-16(4-7-18)30-17-5-8-19-20(14-17)29-15-28-19/h1,3-8,14H,9-13,15H2,(H,24,25)
InChIKeyLFEQURSQLMYHAG-UHFFFAOYSA-N
XLogP2.53
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 169424009
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
1-acetyl-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 169429684
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;4-[4-(4-chlorophenyl)sulfanylphenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;dihydrochloride
CID 161136041
2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932122
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid (CID 46938516) is 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid is C#CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid?
The InChIKey is LFEQURSQLMYHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-2-11-23-12-9-22(10-13-23,21(24)25)31(26,27)18-6-3-16(4-7-18)30-17-5-8-19-20(14-17)29-15-28-19/h1,3-8,14H,9-13,15H2,(H,24,25).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid?
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid is sourced from PubChem (CID 46938516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).