N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide

C19H15ClN2O7S — CID 2866858

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C19H15ClN2O7S/c1-10(23)19-11(2)29-18-7-4-13(8-15(18)19)21(12(3)24)30(27,28)14-5-6-16(20)17(9-14)22(25)26/h4-9H,1-3H3
InChIKeyRHDIXELWUIYPIB-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.25
Rot. Bonds5

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide (PubChem CID 2866858) has the molecular formula C19H15ClN2O7S and a molecular weight of 450.86 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide
PubChem CID2866858
Molecular FormulaC19H15ClN2O7S
Molecular Weight450.86 g/mol
Exact Mass450.03
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C19H15ClN2O7S/c1-10(23)19-11(2)29-18-7-4-13(8-15(18)19)21(12(3)24)30(27,28)14-5-6-16(20)17(9-14)22(25)26/h4-9H,1-3H3
InChIKeyRHDIXELWUIYPIB-UHFFFAOYSA-N
XLogP4.25
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.25
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-(4-chloro-3-nitrophenyl)sulfonylacetamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide (CID 2866858) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide is CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide?
The InChIKey is RHDIXELWUIYPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O7S/c1-10(23)19-11(2)29-18-7-4-13(8-15(18)19)21(12(3)24)30(27,28)14-5-6-16(20)17(9-14)22(25)26/h4-9H,1-3H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide has a molecular weight of 450.86 g/mol, XLogP of 4.25, 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-(4-chloro-3-nitrophenyl)sulfonylacetamide is sourced from PubChem (CID 2866858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).