N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide

C21H16BrNO4S — CID 1105991

IUPACN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide
SMILESCC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C21H16BrNO4S/c1-12(24)20-13(2)27-21-17-6-4-3-5-16(17)19(11-18(20)21)23-28(25,26)15-9-7-14(22)8-10-15/h3-11,23H,1-2H3
InChIKeyFJEHPFYJJIRPDL-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.66
Rot. Bonds4

About N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide

N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide (PubChem CID 1105991) has the molecular formula C21H16BrNO4S and a molecular weight of 458.33 g/mol. Its IUPAC name is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide
PubChem CID1105991
Molecular FormulaC21H16BrNO4S
Molecular Weight458.33 g/mol
Exact Mass457.00
IUPAC NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide
SMILESCC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C21H16BrNO4S/c1-12(24)20-13(2)27-21-17-6-4-3-5-16(17)19(11-18(20)21)23-28(25,26)15-9-7-14(22)8-10-15/h3-11,23H,1-2H3
InChIKeyFJEHPFYJJIRPDL-UHFFFAOYSA-N
XLogP5.66
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide?
The IUPAC name of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide (CID 1105991) is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide is CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide?
The InChIKey is FJEHPFYJJIRPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO4S/c1-12(24)20-13(2)27-21-17-6-4-3-5-16(17)19(11-18(20)21)23-28(25,26)15-9-7-14(22)8-10-15/h3-11,23H,1-2H3.
What are the key properties of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide?
N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide has a molecular weight of 458.33 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-bromobenzenesulfonamide is sourced from PubChem (CID 1105991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).