N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide

C16H15NO5S — CID 858777

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCO2
InChIInChI=1S/C16H15NO5S/c1-10-3-5-12(6-4-10)23(19,20)17-14-8-16-15(21-9-22-16)7-13(14)11(2)18/h3-8,17H,9H2,1-2H3
InChIKeyUYKNKWYLQCUJPM-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.73
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 858777) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
PubChem CID858777
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCO2
InChIInChI=1S/C16H15NO5S/c1-10-3-5-12(6-4-10)23(19,20)17-14-8-16-15(21-9-22-16)7-13(14)11(2)18/h3-8,17H,9H2,1-2H3
InChIKeyUYKNKWYLQCUJPM-UHFFFAOYSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.73
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)-4-methylbenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (CID 858777) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is UYKNKWYLQCUJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10-3-5-12(6-4-10)23(19,20)17-14-8-16-15(21-9-22-16)7-13(14)11(2)18/h3-8,17H,9H2,1-2H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 333.37 g/mol, XLogP of 2.73, 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)-4-methylbenzenesulfonamide is sourced from PubChem (CID 858777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).