5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C26H20F2N3O6S- — CID 71258762

IUPAC5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc([N+](=O)[O-])c(F)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)22(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30(38(35)36)13-14-2-9-21(31(33)34)20(28)10-14/h2,5-12,15H,3-4,13H2,1H3,(H,29,32)(H,35,36)/p-1
InChIKeyHQMJHESYMSAZCZ-UHFFFAOYSA-M
MW540.52 g/mol
LogP5.32
Rot. Bonds8

About 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258762) has the molecular formula C26H20F2N3O6S- and a molecular weight of 540.52 g/mol. Its IUPAC name is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

Compound Name5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
PubChem CID71258762
Molecular FormulaC26H20F2N3O6S-
Molecular Weight540.52 g/mol
Exact Mass540.10
IUPAC Name5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc([N+](=O)[O-])c(F)c3)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)22(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30(38(35)36)13-14-2-9-21(31(33)34)20(28)10-14/h2,5-12,15H,3-4,13H2,1H3,(H,29,32)(H,35,36)/p-1
InChIKeyHQMJHESYMSAZCZ-UHFFFAOYSA-M
XLogP5.32
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The IUPAC name of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 71258762) is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.
What is the SMILES notation for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The canonical SMILES for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc([N+](=O)[O-])c(F)c3)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
The InChIKey is HQMJHESYMSAZCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)22(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30(38(35)36)13-14-2-9-21(31(33)34)20(28)10-14/h2,5-12,15H,3-4,13H2,1H3,(H,29,32)(H,35,36)/p-1.
What are the key properties of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 540.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).