benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C24H20N2O8S — CID 2946060

IUPACbenzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N2O8S/c1-15-23(24(27)33-14-16-6-4-3-5-7-16)19-12-17(8-10-21(19)34-15)25-35(30,31)18-9-11-22(32-2)20(13-18)26(28)29/h3-13,25H,14H2,1-2H3
InChIKeyJPYUBQYXJXOINI-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.82
Rot. Bonds8

About benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2946060) has the molecular formula C24H20N2O8S and a molecular weight of 496.50 g/mol. Its IUPAC name is benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2946060
Molecular FormulaC24H20N2O8S
Molecular Weight496.50 g/mol
Exact Mass496.09
IUPAC Namebenzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N2O8S/c1-15-23(24(27)33-14-16-6-4-3-5-7-16)19-12-17(8-10-21(19)34-15)25-35(30,31)18-9-11-22(32-2)20(13-18)26(28)29/h3-13,25H,14H2,1-2H3
InChIKeyJPYUBQYXJXOINI-UHFFFAOYSA-N
XLogP4.82
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
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 benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate 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

methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 2938246
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7728362
butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 5061732
benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
CID 157121027
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 2946060) is benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is JPYUBQYXJXOINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S/c1-15-23(24(27)33-14-16-6-4-3-5-7-16)19-12-17(8-10-21(19)34-15)25-35(30,31)18-9-11-22(32-2)20(13-18)26(28)29/h3-13,25H,14H2,1-2H3.
What are the key properties of benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2946060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).