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

C19H18N2O7S — CID 4089737

IUPACethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C19H18N2O7S/c1-4-27-19(22)18-12(3)28-16-8-6-13(9-15(16)18)20-29(25,26)17-10-14(21(23)24)7-5-11(17)2/h5-10,20H,4H2,1-3H3
InChIKeyRCOQXAPQYJMRLK-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.94
Rot. Bonds6

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

ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 4089737) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID4089737
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIInChI=1S/C19H18N2O7S/c1-4-27-19(22)18-12(3)28-16-8-6-13(9-15(16)18)20-29(25,26)17-10-14(21(23)24)7-5-11(17)2/h5-10,20H,4H2,1-3H3
InChIKeyRCOQXAPQYJMRLK-UHFFFAOYSA-N
XLogP3.94
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.94
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
methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 2938246
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
CID 1110209
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide
CID 40893831
propyl 5-[(4-fluorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25039522
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
ethyl 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556763
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 4089737) is ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12.
What is the InChIKey of ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is RCOQXAPQYJMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-4-27-19(22)18-12(3)28-16-8-6-13(9-15(16)18)20-29(25,26)17-10-14(21(23)24)7-5-11(17)2/h5-10,20H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4089737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).