2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide

C17H19N3O5S — CID 2194631

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O5S/c1-26(22,23)20(12-17(21)19-11-13-4-2-3-7-18-13)14-5-6-15-16(10-14)25-9-8-24-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyGTLJNMKNZIBMTB-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.94
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 2194631) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID2194631
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O5S/c1-26(22,23)20(12-17(21)19-11-13-4-2-3-7-18-13)14-5-6-15-16(10-14)25-9-8-24-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyGTLJNMKNZIBMTB-UHFFFAOYSA-N
XLogP0.94
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide (CID 2194631) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is GTLJNMKNZIBMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-26(22,23)20(12-17(21)19-11-13-4-2-3-7-18-13)14-5-6-15-16(10-14)25-9-8-24-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,21).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 377.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 2194631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).