3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid

C20H20N2O9S — CID 20613423

IUPAC3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc4c(c3)OCO4)CC2)c1C(=O)NO
InChIInChI=1S/C20H20N2O9S/c23-19(21-26)18-14(20(24)25)2-1-3-17(18)32(27,28)22-8-6-12(7-9-22)31-13-4-5-15-16(10-13)30-11-29-15/h1-5,10,12,26H,6-9,11H2,(H,21,23)(H,24,25)
InChIKeyHENGRAYQVUBHEW-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.46
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid

3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid (PubChem CID 20613423) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid
PubChem CID20613423
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc4c(c3)OCO4)CC2)c1C(=O)NO
InChIInChI=1S/C20H20N2O9S/c23-19(21-26)18-14(20(24)25)2-1-3-17(18)32(27,28)22-8-6-12(7-9-22)31-13-4-5-15-16(10-13)30-11-29-15/h1-5,10,12,26H,6-9,11H2,(H,21,23)(H,24,25)
InChIKeyHENGRAYQVUBHEW-UHFFFAOYSA-N
XLogP1.46
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613388
2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
CID 20613339
N-[[5-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 142028151
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481
N-hydroxy-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylbenzamide
CID 10177607
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
CID 142028113
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886
4-(1,3-benzodioxol-5-yloxy)-1-ethylpiperidine
CID 142009570

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid (CID 20613423) is 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Oc3ccc4c(c3)OCO4)CC2)c1C(=O)NO.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid?
The InChIKey is HENGRAYQVUBHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O9S/c23-19(21-26)18-14(20(24)25)2-1-3-17(18)32(27,28)22-8-6-12(7-9-22)31-13-4-5-15-16(10-13)30-11-29-15/h1-5,10,12,26H,6-9,11H2,(H,21,23)(H,24,25).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid?
3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid has a molecular weight of 464.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid is sourced from PubChem (CID 20613423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).