methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

C24H17ClN2O9S — CID 4053249

IUPACmethyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C24H17ClN2O9S/c1-14-22(23(28)34-2)18-12-15(8-11-21(18)35-14)26(24(29)36-16-6-4-3-5-7-16)37(32,33)17-9-10-19(25)20(13-17)27(30)31/h3-13H,1-2H3
InChIKeyOVYRDLBANOFUFM-UHFFFAOYSA-N
MW544.93 g/mol
LogP5.48
Rot. Bonds6

About methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 4053249) has the molecular formula C24H17ClN2O9S and a molecular weight of 544.93 g/mol. Its IUPAC name is methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID4053249
Molecular FormulaC24H17ClN2O9S
Molecular Weight544.93 g/mol
Exact Mass544.03
IUPAC Namemethyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C24H17ClN2O9S/c1-14-22(23(28)34-2)18-12-15(8-11-21(18)35-14)26(24(29)36-16-6-4-3-5-7-16)37(32,33)17-9-10-19(25)20(13-17)27(30)31/h3-13H,1-2H3
InChIKeyOVYRDLBANOFUFM-UHFFFAOYSA-N
XLogP5.48
TPSA146.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)carbamate
CID 1725261
Methyl 2-methyl-5-[(4-methylbenzoyl)(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 1725451
Methyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1725456
N-(3-acetyl-2-methylbenzofuran-5-yl)-N-((3-nitrophenyl)sulfonyl)acetamide
CID 2866531
N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide
CID 2866858
Methyl 5-{[(4-tert-butylphenyl)sulfonyl](phenoxycarbonyl)amino}-2-methyl-1-benzofuran-3-carboxylate
CID 15991051
Phenyl (3-acetyl-2-methylbenzofuran-5-yl)((4-chlorophenyl)sulfonyl)carbamate
CID 1725269
Methyl 5-[acetyl(benzenesulfonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110191
Methyl 5-[benzenesulfonyl(phenoxycarbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1725452
5-(4-Chloro-3-nitro-benzenesulfonylamino)-2-methyl-benzofuran-3-carboxylic acid
CID 2866837
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-[(2-methyl-5-nitrophenyl)sulfonyl]cyclohexanecarboxamide
CID 2945871
Ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 4246769

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 4053249) is methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is OVYRDLBANOFUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O9S/c1-14-22(23(28)34-2)18-12-15(8-11-21(18)35-14)26(24(29)36-16-6-4-3-5-7-16)37(32,33)17-9-10-19(25)20(13-17)27(30)31/h3-13H,1-2H3.
What are the key properties of methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 544.93 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).