4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C13H9F2N3O6S — CID 44827976

IUPAC4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H9F2N3O6S/c14-13(15)25(22,23)10-4-1-8(2-5-10)12(19)17-16-7-9-3-6-11(24-9)18(20)21/h1-7,13H,(H,17,19)/b16-7+
InChIKeyMMMGQLCIXSHCLD-FRKPEAEDSA-N
MW373.29 g/mol
LogP1.95
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44827976) has the molecular formula C13H9F2N3O6S and a molecular weight of 373.29 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID44827976
Molecular FormulaC13H9F2N3O6S
Molecular Weight373.29 g/mol
Exact Mass373.02
IUPAC Name4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H9F2N3O6S/c14-13(15)25(22,23)10-4-1-8(2-5-10)12(19)17-16-7-9-3-6-11(24-9)18(20)21/h1-7,13H,(H,17,19)/b16-7+
InChIKeyMMMGQLCIXSHCLD-FRKPEAEDSA-N
XLogP1.95
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44827976) is 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is MMMGQLCIXSHCLD-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H9F2N3O6S/c14-13(15)25(22,23)10-4-1-8(2-5-10)12(19)17-16-7-9-3-6-11(24-9)18(20)21/h1-7,13H,(H,17,19)/b16-7+.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 373.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44827976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).