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

C15H12BrNO5S — CID 1448349

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)OCO2
InChIInChI=1S/C15H12BrNO5S/c1-9(18)12-6-14-15(22-8-21-14)7-13(12)17-23(19,20)11-4-2-10(16)3-5-11/h2-7,17H,8H2,1H3
InChIKeyHBDGTASSZYGCCX-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.18
Rot. Bonds4

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide (PubChem CID 1448349) 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)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
PubChem CID1448349
Molecular FormulaC15H12BrNO5S
Molecular Weight398.23 g/mol
Exact Mass396.96
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)OCO2
InChIInChI=1S/C15H12BrNO5S/c1-9(18)12-6-14-15(22-8-21-14)7-13(12)17-23(19,20)11-4-2-10(16)3-5-11/h2-7,17H,8H2,1H3
InChIKeyHBDGTASSZYGCCX-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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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 6257781
[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
CID 5049022
N-(3-acetyl-2-methylphenyl)-4-bromobenzenesulfonamide
CID 91114116
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3701047
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]acetamide
CID 113093694
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 124553698

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide (CID 1448349) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide?
The InChIKey is HBDGTASSZYGCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5S/c1-9(18)12-6-14-15(22-8-21-14)7-13(12)17-23(19,20)11-4-2-10(16)3-5-11/h2-7,17H,8H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-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)-4-bromobenzenesulfonamide is sourced from PubChem (CID 1448349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).