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

C25H20N2O7S — CID 15994596

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C25H20N2O7S/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/h4-14H,1-3H3
InChIKeyZGLFUWPLEIZFGZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.20
Rot. Bonds6

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

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide (PubChem CID 15994596) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
PubChem CID15994596
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C25H20N2O7S/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/h4-14H,1-3H3
InChIKeyZGLFUWPLEIZFGZ-UHFFFAOYSA-N
XLogP5.20
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.20
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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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 11842190
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide
CID 1298050
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)-4-chlorobenzamide
CID 6618120
4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 23829125
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
N-(3-nitrophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)pyridine-4-carboxamide
CID 2940303
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide (CID 15994596) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide 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)sulfonylbenzamide?
The InChIKey is ZGLFUWPLEIZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/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/h4-14H,1-3H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide has a molecular weight of 492.51 g/mol, XLogP of 5.20, 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)sulfonylbenzamide is sourced from PubChem (CID 15994596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).