N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide

C21H25N3O7S — CID 87916970

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide
SMILESO=CN(O)C(CS(=O)(=O)N1CCC(OCc2ccc3c(c2)OCO3)CC1)c1cccnc1
InChIInChI=1S/C21H25N3O7S/c25-14-24(26)19(17-2-1-7-22-11-17)13-32(27,28)23-8-5-18(6-9-23)29-12-16-3-4-20-21(10-16)31-15-30-20/h1-4,7,10-11,14,18-19,26H,5-6,8-9,12-13,15H2
InChIKeyCQIWOMHYUALJJV-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.71
Rot. Bonds9

About N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide

N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide (PubChem CID 87916970) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide
PubChem CID87916970
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide
SMILESO=CN(O)C(CS(=O)(=O)N1CCC(OCc2ccc3c(c2)OCO3)CC1)c1cccnc1
InChIInChI=1S/C21H25N3O7S/c25-14-24(26)19(17-2-1-7-22-11-17)13-32(27,28)23-8-5-18(6-9-23)29-12-16-3-4-20-21(10-16)31-15-30-20/h1-4,7,10-11,14,18-19,26H,5-6,8-9,12-13,15H2
InChIKeyCQIWOMHYUALJJV-UHFFFAOYSA-N
XLogP1.71
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide
CID 87917009
(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
CID 97211190
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 72859374
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97268430
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
N-(1-pyridin-3-ylethyl)-1,3-benzodioxole-5-sulfonamide
CID 110724502
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603422
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
CID 127323032
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide (CID 87916970) is N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide is O=CN(O)C(CS(=O)(=O)N1CCC(OCc2ccc3c(c2)OCO3)CC1)c1cccnc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide?
The InChIKey is CQIWOMHYUALJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c25-14-24(26)19(17-2-1-7-22-11-17)13-32(27,28)23-8-5-18(6-9-23)29-12-16-3-4-20-21(10-16)31-15-30-20/h1-4,7,10-11,14,18-19,26H,5-6,8-9,12-13,15H2.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide has a molecular weight of 463.51 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethoxy)piperidin-1-yl]sulfonyl-1-pyridin-3-ylethyl]-N-hydroxyformamide is sourced from PubChem (CID 87916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).