N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide

C19H16N2O7S — CID 2866531

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C19H16N2O7S/c1-11(22)19-12(2)28-18-8-7-14(10-17(18)19)20(13(3)23)29(26,27)16-6-4-5-15(9-16)21(24)25/h4-10H,1-3H3
InChIKeyPHTIYFZSAHRDQW-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.59
Rot. Bonds5

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide (PubChem CID 2866531) has the molecular formula C19H16N2O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide
PubChem CID2866531
Molecular FormulaC19H16N2O7S
Molecular Weight416.41 g/mol
Exact Mass416.07
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C19H16N2O7S/c1-11(22)19-12(2)28-18-8-7-14(10-17(18)19)20(13(3)23)29(26,27)16-6-4-5-15(9-16)21(24)25/h4-10H,1-3H3
InChIKeyPHTIYFZSAHRDQW-UHFFFAOYSA-N
XLogP3.59
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide (CID 2866531) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide is CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide?
The InChIKey is PHTIYFZSAHRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S/c1-11(22)19-12(2)28-18-8-7-14(10-17(18)19)20(13(3)23)29(26,27)16-6-4-5-15(9-16)21(24)25/h4-10H,1-3H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide has a molecular weight of 416.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(3-nitrophenyl)sulfonylacetamide is sourced from PubChem (CID 2866531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).