N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide

C22H19N3O7S — CID 46345727

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H19N3O7S/c26-22(24-10-14-1-3-19-20(7-14)32-13-31-19)15-8-16(12-23-11-15)25-33(27,28)17-2-4-18-21(9-17)30-6-5-29-18/h1-4,7-9,11-12,25H,5-6,10,13H2,(H,24,26)
InChIKeyCEAVRPLFEMTUMT-UHFFFAOYSA-N
MW469.48 g/mol
LogP2.31
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide (PubChem CID 46345727) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide
PubChem CID46345727
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H19N3O7S/c26-22(24-10-14-1-3-19-20(7-14)32-13-31-19)15-8-16(12-23-11-15)25-33(27,28)17-2-4-18-21(9-17)30-6-5-29-18/h1-4,7-9,11-12,25H,5-6,10,13H2,(H,24,26)
InChIKeyCEAVRPLFEMTUMT-UHFFFAOYSA-N
XLogP2.31
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide
CID 20910463
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-phenylpyridine-3-carboxamide
CID 20910460
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-hydroxypyridine-3-carboxamide
CID 63859223
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109234600
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27658939
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27761325
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide (CID 46345727) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cncc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide?
The InChIKey is CEAVRPLFEMTUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c26-22(24-10-14-1-3-19-20(7-14)32-13-31-19)15-8-16(12-23-11-15)25-33(27,28)17-2-4-18-21(9-17)30-6-5-29-18/h1-4,7-9,11-12,25H,5-6,10,13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide has a molecular weight of 469.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide is sourced from PubChem (CID 46345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).