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

C26H21F2N3O6S — CID 71258761

IUPAC5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)c(C3CC3)cc12
InChIInChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30-38(35,36)13-14-2-9-22(31(33)34)20(28)10-14/h2,5-12,15,30H,3-4,13H2,1H3,(H,29,32)
InChIKeyYOBBLIPXFCEOHS-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.47
Rot. Bonds8

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

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71258761) has the molecular formula C26H21F2N3O6S and a molecular weight of 541.53 g/mol. Its IUPAC name is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71258761
Molecular FormulaC26H21F2N3O6S
Molecular Weight541.53 g/mol
Exact Mass541.11
IUPAC Name5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)c(C3CC3)cc12
InChIInChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30-38(35,36)13-14-2-9-22(31(33)34)20(28)10-14/h2,5-12,15,30H,3-4,13H2,1H3,(H,29,32)
InChIKeyYOBBLIPXFCEOHS-UHFFFAOYSA-N
XLogP5.47
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.47
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-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258762
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
methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate
CID 71258696
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67352773
6-(3-chloro-N-methylsulfonyl-4-nitroanilino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 131732254
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67353909
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
CID 71258760

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71258761) is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc([N+](=O)[O-])c(F)c3)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is YOBBLIPXFCEOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)21(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30-38(35,36)13-14-2-9-22(31(33)34)20(28)10-14/h2,5-12,15,30H,3-4,13H2,1H3,(H,29,32).
What are the key properties of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71258761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).