N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide

C15H13NO5S — CID 858778

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C15H13NO5S/c1-10(17)12-7-14-15(21-9-20-14)8-13(12)16-22(18,19)11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
InChIKeyMPDKZWONPSMNQO-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.42
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 858778) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID858778
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C15H13NO5S/c1-10(17)12-7-14-15(21-9-20-14)8-13(12)16-22(18,19)11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
InChIKeyMPDKZWONPSMNQO-UHFFFAOYSA-N
XLogP2.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide (CID 858778) is N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is MPDKZWONPSMNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-10(17)12-7-14-15(21-9-20-14)8-13(12)16-22(18,19)11-5-3-2-4-6-11/h2-8,16H,9H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 858778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).