N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide

C27H19N3O7S — CID 1298050

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3cccc4cccnc34)cc12
InChIInChI=1S/C27H19N3O7S/c1-16(31)25-17(2)37-23-12-11-20(15-22(23)25)29(27(32)19-7-3-9-21(14-19)30(33)34)38(35,36)24-10-4-6-18-8-5-13-28-26(18)24/h3-15H,1-2H3
InChIKeyUMKYHBXYEWJRTH-UHFFFAOYSA-N
MW529.53 g/mol
LogP5.44
Rot. Bonds6

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide (PubChem CID 1298050) has the molecular formula C27H19N3O7S and a molecular weight of 529.53 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide
PubChem CID1298050
Molecular FormulaC27H19N3O7S
Molecular Weight529.53 g/mol
Exact Mass529.09
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3cccc4cccnc34)cc12
InChIInChI=1S/C27H19N3O7S/c1-16(31)25-17(2)37-23-12-11-20(15-22(23)25)29(27(32)19-7-3-9-21(14-19)30(33)34)38(35,36)24-10-4-6-18-8-5-13-28-26(18)24/h3-15H,1-2H3
InChIKeyUMKYHBXYEWJRTH-UHFFFAOYSA-N
XLogP5.44
TPSA140.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
CID 15994596
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)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 992538
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)-4-chlorobenzamide
CID 6618120
methyl 2-methyl-5-(quinolin-8-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 7339253
N-(3-nitrophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)pyridine-4-carboxamide
CID 2940303
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide (CID 1298050) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide is CC(=O)c1c(C)oc2ccc(N(C(=O)c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3cccc4cccnc34)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide?
The InChIKey is UMKYHBXYEWJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7S/c1-16(31)25-17(2)37-23-12-11-20(15-22(23)25)29(27(32)19-7-3-9-21(14-19)30(33)34)38(35,36)24-10-4-6-18-8-5-13-28-26(18)24/h3-15H,1-2H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide has a molecular weight of 529.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide is sourced from PubChem (CID 1298050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).