N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide

C15H12BrNO5S — CID 1448335

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2
InChIInChI=1S/C15H12BrNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3
InChIKeyNFOIEEPIYDXZNN-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.18
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide (PubChem CID 1448335) has the molecular formula C15H12BrNO5S and a molecular weight of 398.23 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide
PubChem CID1448335
Molecular FormulaC15H12BrNO5S
Molecular Weight398.23 g/mol
Exact Mass396.96
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2
InChIInChI=1S/C15H12BrNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3
InChIKeyNFOIEEPIYDXZNN-UHFFFAOYSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.18
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)-2-bromobenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide (CID 1448335) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide?
The InChIKey is NFOIEEPIYDXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide has a molecular weight of 398.23 g/mol, XLogP of 3.18, 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)-2-bromobenzenesulfonamide is sourced from PubChem (CID 1448335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).