5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide

C27H24FN3O6S — CID 71258768

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(C)c3)c(C3CC3)cc12
InChIInChI=1S/C27H24FN3O6S/c1-15-11-16(3-10-23(15)31(33)34)14-38(35,36)30-22-13-24-21(12-20(22)17-4-5-17)25(27(32)29-2)26(37-24)18-6-8-19(28)9-7-18/h3,6-13,17,30H,4-5,14H2,1-2H3,(H,29,32)
InChIKeyGUAIRAPHXWCVAF-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.63
Rot. Bonds8

About 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide (PubChem CID 71258768) has the molecular formula C27H24FN3O6S and a molecular weight of 537.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
PubChem CID71258768
Molecular FormulaC27H24FN3O6S
Molecular Weight537.57 g/mol
Exact Mass537.14
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(C)c3)c(C3CC3)cc12
InChIInChI=1S/C27H24FN3O6S/c1-15-11-16(3-10-23(15)31(33)34)14-38(35,36)30-22-13-24-21(12-20(22)17-4-5-17)25(27(32)29-2)26(37-24)18-6-8-19(28)9-7-18/h3,6-13,17,30H,4-5,14H2,1-2H3,(H,29,32)
InChIKeyGUAIRAPHXWCVAF-UHFFFAOYSA-N
XLogP5.63
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
6-[2-[4-bromo-3-(trifluoromethyl)phenyl]ethylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67354766
5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 71258701
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121348642
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258762
methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate
CID 71258696
6-(3-chloro-N-methylsulfonyl-4-nitroanilino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 131732254
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide (CID 71258768) is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(C)c3)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide?
The InChIKey is GUAIRAPHXWCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O6S/c1-15-11-16(3-10-23(15)31(33)34)14-38(35,36)30-22-13-24-21(12-20(22)17-4-5-17)25(27(32)29-2)26(37-24)18-6-8-19(28)9-7-18/h3,6-13,17,30H,4-5,14H2,1-2H3,(H,29,32).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71258768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).