1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

C17H17NO6S2 — CID 43013494

IUPAC1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H17NO6S2/c19-17(24-13-5-6-14-15(9-13)23-11-22-14)12-3-1-7-18(10-12)26(20,21)16-4-2-8-25-16/h2,4-6,8-9,12H,1,3,7,10-11H2
InChIKeyGCEWJLHKIAEWKN-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.48
Rot. Bonds4

About 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 43013494) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID43013494
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Name1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H17NO6S2/c19-17(24-13-5-6-14-15(9-13)23-11-22-14)12-3-1-7-18(10-12)26(20,21)16-4-2-8-25-16/h2,4-6,8-9,12H,1,3,7,10-11H2
InChIKeyGCEWJLHKIAEWKN-UHFFFAOYSA-N
XLogP2.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425698
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 46523653
(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9084948
(3R)-N-(4-methylpiperazin-4-ium-1-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9075254
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (CID 43013494) is 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is O=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is GCEWJLHKIAEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c19-17(24-13-5-6-14-15(9-13)23-11-22-14)12-3-1-7-18(10-12)26(20,21)16-4-2-8-25-16/h2,4-6,8-9,12H,1,3,7,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 43013494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).