4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

C20H18N4O7S — CID 135683885

IUPAC4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O7S/c1-31-19-8-3-2-6-16(19)23-32(29,30)14-9-10-15(17(11-14)24(27)28)22-21-12-13-5-4-7-18(25)20(13)26/h2-12,22-23,25-26H,1H3/b21-12+
InChIKeyVQPMUGNQLILXOK-CIAFOILYSA-N
MW458.45 g/mol
LogP3.26
Rot. Bonds8

About 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 135683885) has the molecular formula C20H18N4O7S and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID135683885
Molecular FormulaC20H18N4O7S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC Name4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O7S/c1-31-19-8-3-2-6-16(19)23-32(29,30)14-9-10-15(17(11-14)24(27)28)22-21-12-13-5-4-7-18(25)20(13)26/h2-12,22-23,25-26H,1H3/b21-12+
InChIKeyVQPMUGNQLILXOK-CIAFOILYSA-N
XLogP3.26
TPSA163.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
4-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6281117
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 42995023
N-(2-methoxyphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3393446

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 135683885) is 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is VQPMUGNQLILXOK-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N4O7S/c1-31-19-8-3-2-6-16(19)23-32(29,30)14-9-10-15(17(11-14)24(27)28)22-21-12-13-5-4-7-18(25)20(13)26/h2-12,22-23,25-26H,1H3/b21-12+.
What are the key properties of 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 458.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135683885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).