N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide

C22H21N3O6S — CID 135982579

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C22H21N3O6S/c1-2-31-18-8-10-19(11-9-18)32(29,30)25-17-6-4-16(5-7-17)22(28)24-23-14-15-3-12-20(26)21(27)13-15/h3-14,25-27H,2H2,1H3,(H,24,28)/b23-14+
InChIKeyCJSARVUEYMKBIR-OEAKJJBVSA-N
MW455.49 g/mol
LogP3.06
Rot. Bonds8

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide (PubChem CID 135982579) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
PubChem CID135982579
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C22H21N3O6S/c1-2-31-18-8-10-19(11-9-18)32(29,30)25-17-6-4-16(5-7-17)22(28)24-23-14-15-3-12-20(26)21(27)13-15/h3-14,25-27H,2H2,1H3,(H,24,28)/b23-14+
InChIKeyCJSARVUEYMKBIR-OEAKJJBVSA-N
XLogP3.06
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 136671572
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6900782
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6181869
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
4-ethoxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135472605
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4607570
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6901877

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide (CID 135982579) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
The InChIKey is CJSARVUEYMKBIR-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-2-31-18-8-10-19(11-9-18)32(29,30)25-17-6-4-16(5-7-17)22(28)24-23-14-15-3-12-20(26)21(27)13-15/h3-14,25-27H,2H2,1H3,(H,24,28)/b23-14+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide has a molecular weight of 455.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 135982579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).