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

C23H21NO4S — CID 1105992

IUPACN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1
InChIInChI=1S/C23H21NO4S/c1-4-16-9-11-17(12-10-16)29(26,27)24-21-13-20-22(14(2)25)15(3)28-23(20)19-8-6-5-7-18(19)21/h5-13,24H,4H2,1-3H3
InChIKeyXDBWFXVMXVCNIU-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.46
Rot. Bonds5

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

N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide (PubChem CID 1105992) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide
PubChem CID1105992
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1
InChIInChI=1S/C23H21NO4S/c1-4-16-9-11-17(12-10-16)29(26,27)24-21-13-20-22(14(2)25)15(3)28-23(20)19-8-6-5-7-18(19)21/h5-13,24H,4H2,1-3H3
InChIKeyXDBWFXVMXVCNIU-UHFFFAOYSA-N
XLogP5.46
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.46
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-ethylbenzenesulfonamide?
The IUPAC name of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide (CID 1105992) is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1.
What is the InChIKey of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide?
The InChIKey is XDBWFXVMXVCNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-4-16-9-11-17(12-10-16)29(26,27)24-21-13-20-22(14(2)25)15(3)28-23(20)19-8-6-5-7-18(19)21/h5-13,24H,4H2,1-3H3.
What are the key properties of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide?
N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide has a molecular weight of 407.49 g/mol, XLogP of 5.46, 5 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-ethylbenzenesulfonamide is sourced from PubChem (CID 1105992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).