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

C25H26N2O7S — CID 2945871

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C25H26N2O7S/c1-15-9-10-20(27(30)31)14-23(15)35(32,33)26(25(29)18-7-5-4-6-8-18)19-11-12-22-21(13-19)24(16(2)28)17(3)34-22/h9-14,18H,4-8H2,1-3H3
InChIKeyNGQYASAOERESJA-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.46
Rot. Bonds6

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

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide (PubChem CID 2945871) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide
PubChem CID2945871
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C25H26N2O7S/c1-15-9-10-20(27(30)31)14-23(15)35(32,33)26(25(29)18-7-5-4-6-8-18)19-11-12-22-21(13-19)24(16(2)28)17(3)34-22/h9-14,18H,4-8H2,1-3H3
InChIKeyNGQYASAOERESJA-UHFFFAOYSA-N
XLogP5.46
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.46
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-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide (CID 2945871) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide is CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide?
The InChIKey is NGQYASAOERESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-15-9-10-20(27(30)31)14-23(15)35(32,33)26(25(29)18-7-5-4-6-8-18)19-11-12-22-21(13-19)24(16(2)28)17(3)34-22/h9-14,18H,4-8H2,1-3H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.46, 6 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-(2-methyl-5-nitrophenyl)sulfonylcyclohexanecarboxamide is sourced from PubChem (CID 2945871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).