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

C18H16N2O7S — CID 2938246

IUPACmethyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H16N2O7S/c1-10-4-6-13(9-15(10)20(22)23)28(24,25)19-12-5-7-16-14(8-12)17(11(2)27-16)18(21)26-3/h4-9,19H,1-3H3
InChIKeyUEDBOLOODYHSCY-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.55
Rot. Bonds5

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

methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 2938246) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID2938246
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H16N2O7S/c1-10-4-6-13(9-15(10)20(22)23)28(24,25)19-12-5-7-16-14(8-12)17(11(2)27-16)18(21)26-3/h4-9,19H,1-3H3
InChIKeyUEDBOLOODYHSCY-UHFFFAOYSA-N
XLogP3.55
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
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
5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7728362
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2946060
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2937245
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
CID 1110209

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 2938246) is methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is UEDBOLOODYHSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7S/c1-10-4-6-13(9-15(10)20(22)23)28(24,25)19-12-5-7-16-14(8-12)17(11(2)27-16)18(21)26-3/h4-9,19H,1-3H3.
What are the key properties of methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2938246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).