N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide

C16H15NO5S — CID 970896

IUPACN-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c18-16(10-23(19,20)9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)22-11-21-14/h1-8H,9-11H2,(H,17,18)
InChIKeyHTBBWZUBGGRBLS-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.97
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide

N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide (PubChem CID 970896) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
PubChem CID970896
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
SMILESO=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c18-16(10-23(19,20)9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)22-11-21-14/h1-8H,9-11H2,(H,17,18)
InChIKeyHTBBWZUBGGRBLS-UHFFFAOYSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide (CID 970896) is N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide is O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide?
The InChIKey is HTBBWZUBGGRBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-16(10-23(19,20)9-12-4-2-1-3-5-12)17-13-6-7-14-15(8-13)22-11-21-14/h1-8H,9-11H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide?
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide has a molecular weight of 333.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide is sourced from PubChem (CID 970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).