N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C25H27N3O6S — CID 135505684

IUPACN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc(O)cc2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N3O6S/c1-4-34-21-10-12-22(13-11-21)35(32,33)28(19-7-5-17(2)6-8-19)16-25(31)27-26-18(3)23-14-9-20(29)15-24(23)30/h5-15,29-30H,4,16H2,1-3H3,(H,27,31)/b26-18+
InChIKeyQKCMTBFQEFVQAF-NLRVBDNBSA-N
MW497.57 g/mol
LogP3.54
Rot. Bonds9

About N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 135505684) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID135505684
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc(O)cc2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N3O6S/c1-4-34-21-10-12-22(13-11-21)35(32,33)28(19-7-5-17(2)6-8-19)16-25(31)27-26-18(3)23-14-9-20(29)15-24(23)30/h5-15,29-30H,4,16H2,1-3H3,(H,27,31)/b26-18+
InChIKeyQKCMTBFQEFVQAF-NLRVBDNBSA-N
XLogP3.54
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-(4-chlorophenyl)-4-ethoxy-N-{2-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}benzenesulfonamide
CID 135438560
4-ethoxy-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}-N-(4-methylphenyl)benzenesulfonamide
CID 135475964
N-{3-[(1E)-1-({2-[N-(4-Ethoxyphenyl)benzenesulfonamido]acetamido}imino)ethyl]phenyl}acetamide
CID 9597341
N-(2-{2-[1-(2-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 135470730
N''-(1-(2-hydroxyphenyl)ethylidene)-2-(N-phenylphenylsulfonamido)acetohydrazide
CID 135613341
N-(2-{(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl}-2-oxoethyl)-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (non-preferred name)
CID 135614387
4-ethoxy-N-(4-methylphenyl)-N-{2-[2-(1-methyl-4-piperidinylidene)hydrazino]-2-oxoethyl}benzenesulfonamide
CID 1035832
N-(4-Methoxyphenyl)-N-({N'-[(1E)-1-(4-methoxyphenyl)ethylidene]hydrazinecarbonyl}methyl)benzenesulfonamide
CID 5902148
N-({N'-[(E)-(2,4-Dimethoxyphenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 6896096
N-{2-[(2E)-2-(2-aminobenzylidene)hydrazino]-2-oxoethyl}-4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 11626867
N-{2-{(E)-[2-(2-{[(4-ethoxyphenyl)sulfonyl]-4-methylanilino}acetyl)hydrazono]methyl}phenyl)acetamide
CID 11641980
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
CID 135399804

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 135505684) is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc(O)cc2O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is QKCMTBFQEFVQAF-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-34-21-10-12-22(13-11-21)35(32,33)28(19-7-5-17(2)6-8-19)16-25(31)27-26-18(3)23-14-9-20(29)15-24(23)30/h5-15,29-30H,4,16H2,1-3H3,(H,27,31)/b26-18+.
What are the key properties of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 497.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 135505684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).