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

C17H20N4O6S — CID 135821506

IUPAC4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S/c1-3-20(4-2)28(26,27)14-7-8-15(16(10-14)21(24)25)19-18-11-12-5-6-13(22)9-17(12)23/h5-11,19,22-23H,3-4H2,1-2H3/b18-11+
InChIKeyPYADJJBVRULDMT-WOJGMQOQSA-N
MW408.44 g/mol
LogP2.48
Rot. Bonds8

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

4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 135821506) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID135821506
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S/c1-3-20(4-2)28(26,27)14-7-8-15(16(10-14)21(24)25)19-18-11-12-5-6-13(22)9-17(12)23/h5-11,19,22-23H,3-4H2,1-2H3/b18-11+
InChIKeyPYADJJBVRULDMT-WOJGMQOQSA-N
XLogP2.48
TPSA145.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': '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 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 135821506) is 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is PYADJJBVRULDMT-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-3-20(4-2)28(26,27)14-7-8-15(16(10-14)21(24)25)19-18-11-12-5-6-13(22)9-17(12)23/h5-11,19,22-23H,3-4H2,1-2H3/b18-11+.
What are the key properties of 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135821506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).