2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C20H18N4O6S — CID 3651261

IUPAC2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H18N4O6S/c1-30-18-9-4-15(5-10-18)23-31(28,29)20-12-16(24(26)27)6-11-19(20)22-21-13-14-2-7-17(25)8-3-14/h2-13,22-23,25H,1H3
InChIKeyRDQSKROXOFRCLR-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.56
Rot. Bonds8

About 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 3651261) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID3651261
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C20H18N4O6S/c1-30-18-9-4-15(5-10-18)23-31(28,29)20-12-16(24(26)27)6-11-19(20)22-21-13-14-2-7-17(25)8-3-14/h2-13,22-23,25H,1H3
InChIKeyRDQSKROXOFRCLR-UHFFFAOYSA-N
XLogP3.56
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 3651261) is 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(O)cc2)cc1.
What is the InChIKey of 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is RDQSKROXOFRCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-30-18-9-4-15(5-10-18)23-31(28,29)20-12-16(24(26)27)6-11-19(20)22-21-13-14-2-7-17(25)8-3-14/h2-13,22-23,25H,1H3.
What are the key properties of 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 442.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3651261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).