2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide

C17H19N3O5S — CID 113151374

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O5S/c1-26(22,23)20(10-14-2-3-15-16(8-14)25-12-24-15)11-17(21)19-9-13-4-6-18-7-5-13/h2-8H,9-12H2,1H3,(H,19,21)
InChIKeyVEFJCJHENVAXQU-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.89
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 113151374) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID113151374
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O5S/c1-26(22,23)20(10-14-2-3-15-16(8-14)25-12-24-15)11-17(21)19-9-13-4-6-18-7-5-13/h2-8H,9-12H2,1H3,(H,19,21)
InChIKeyVEFJCJHENVAXQU-UHFFFAOYSA-N
XLogP0.89
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139706
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148075
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-cyclopropylacetamide
CID 113151341
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178253
2-[methylsulfonyl(propyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113147492
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide (CID 113151374) is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is VEFJCJHENVAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-26(22,23)20(10-14-2-3-15-16(8-14)25-12-24-15)11-17(21)19-9-13-4-6-18-7-5-13/h2-8H,9-12H2,1H3,(H,19,21).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 377.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 113151374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).