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

C20H18N4O7S — CID 6901877

IUPAC4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C20H18N4O7S/c1-2-30-16-7-10-18(11-8-16)32(28,29)23-15-5-3-14(4-6-15)20(25)22-21-13-17-9-12-19(31-17)24(26)27/h3-13,23H,2H2,1H3,(H,22,25)/b21-13+
InChIKeyRPHSXTGQJUHYOJ-FYJGNVAPSA-N
MW458.45 g/mol
LogP3.15
Rot. Bonds9

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

4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 6901877) has the molecular formula C20H18N4O7S and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID6901877
Molecular FormulaC20H18N4O7S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC Name4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C20H18N4O7S/c1-2-30-16-7-10-18(11-8-16)32(28,29)23-15-5-3-14(4-6-15)20(25)22-21-13-17-9-12-19(31-17)24(26)27/h3-13,23H,2H2,1H3,(H,22,25)/b21-13+
InChIKeyRPHSXTGQJUHYOJ-FYJGNVAPSA-N
XLogP3.15
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6900782
4-ethoxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6288022
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135982579
N-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6181869
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
4-ethoxy-N-[(Z)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
CID 9215163
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 6901877) is 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is RPHSXTGQJUHYOJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H18N4O7S/c1-2-30-16-7-10-18(11-8-16)32(28,29)23-15-5-3-14(4-6-15)20(25)22-21-13-17-9-12-19(31-17)24(26)27/h3-13,23H,2H2,1H3,(H,22,25)/b21-13+.
What are the key properties of 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 458.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 6901877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).