4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide

C18H15N3O5S — CID 2725404

IUPAC4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H15N3O5S/c1-13-5-8-17(9-6-13)27(24,25)20-19-12-16-7-10-18(26-16)14-3-2-4-15(11-14)21(22)23/h2-12,20H,1H3
InChIKeyUVXZBYZJISRENF-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.48
Rot. Bonds6

About 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide

4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide (PubChem CID 2725404) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
PubChem CID2725404
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H15N3O5S/c1-13-5-8-17(9-6-13)27(24,25)20-19-12-16-7-10-18(26-16)14-3-2-4-15(11-14)21(22)23/h2-12,20H,1H3
InChIKeyUVXZBYZJISRENF-UHFFFAOYSA-N
XLogP3.48
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide (CID 2725404) is 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide?
The InChIKey is UVXZBYZJISRENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-13-5-8-17(9-6-13)27(24,25)20-19-12-16-7-10-18(26-16)14-3-2-4-15(11-14)21(22)23/h2-12,20H,1H3.
What are the key properties of 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide?
4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide has a molecular weight of 385.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2725404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).