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

C18H21N3O5S — CID 113139706

IUPAC3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-27(23,24)21(12-15-2-3-16-17(10-15)26-13-25-16)9-6-18(22)20-11-14-4-7-19-8-5-14/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,20,22)
InChIKeyZPGBEALAADGFNQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.28
Rot. Bonds8

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

3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 113139706) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID113139706
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-27(23,24)21(12-15-2-3-16-17(10-15)26-13-25-16)9-6-18(22)20-11-14-4-7-19-8-5-14/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,20,22)
InChIKeyZPGBEALAADGFNQ-UHFFFAOYSA-N
XLogP1.28
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113151374
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
N-[(4-chlorophenyl)methyl]-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140036
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
3-[2-(dimethylamino)ethyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)propanamide
CID 113138116
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
3-[3-(dimethylamino)propyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)propanamide
CID 113138358
3-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139767
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726
N-[(2-chlorophenyl)methyl]-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140035
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide (CID 113139706) is 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide is CS(=O)(=O)N(CCC(=O)NCc1ccncc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is ZPGBEALAADGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-27(23,24)21(12-15-2-3-16-17(10-15)26-13-25-16)9-6-18(22)20-11-14-4-7-19-8-5-14/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,20,22).
What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide?
3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 391.45 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 113139706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).