N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C26H29N5O5S — CID 175514836

IUPACN-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3ccc4c(c3)OCO4)n2)C1(C)C
InChIInChI=1S/C26H29N5O5S/c1-17-11-13-31(26(17,2)3)24-19(6-5-12-27-24)25(32)30-37(33,34)23-8-4-7-22(29-23)28-15-18-9-10-20-21(14-18)36-16-35-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyDJALFOLZEAXYQN-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.56
Rot. Bonds7

About N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175514836) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175514836
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC NameN-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3ccc4c(c3)OCO4)n2)C1(C)C
InChIInChI=1S/C26H29N5O5S/c1-17-11-13-31(26(17,2)3)24-19(6-5-12-27-24)25(32)30-37(33,34)23-8-4-7-22(29-23)28-15-18-9-10-20-21(14-18)36-16-35-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyDJALFOLZEAXYQN-UHFFFAOYSA-N
XLogP3.56
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[6-(quinolin-8-ylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515296
N-[[6-(cyclopropylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515394
N-[[6-[(3-chlorophenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515434
N-[[6-(3-methylbutoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514887
N-[[6-(3-ethoxyphenoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514707
N-[[6-[methyl(2-pyridin-3-ylethyl)amino]-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514652
N-[[6-(2,4-dichloro-N-methylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515624
N-[[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515216
ethyl 1-[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 175515499
N-[[6-(3-methoxy-5-methylphenoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515050
N-[[6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514951
N-[[6-[(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175515490

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175514836) is N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3ccc4c(c3)OCO4)n2)C1(C)C.
What is the InChIKey of N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is DJALFOLZEAXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-17-11-13-31(26(17,2)3)24-19(6-5-12-27-24)25(32)30-37(33,34)23-8-4-7-22(29-23)28-15-18-9-10-20-21(14-18)36-16-35-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175514836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).