4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C15H16N4O7S — CID 135609416

IUPAC4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C15H16N4O7S/c1-25-13-5-9(6-14(26-2)15(13)20)8-17-18-11-4-3-10(27(16,23)24)7-12(11)19(21)22/h3-8,18,20H,1-2H3,(H2,16,23,24)/b17-8+
InChIKeyJMBGYQQYRHRXLH-CAOOACKPSA-N
MW396.38 g/mol
LogP1.41
Rot. Bonds7

About 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135609416) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135609416
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C15H16N4O7S/c1-25-13-5-9(6-14(26-2)15(13)20)8-17-18-11-4-3-10(27(16,23)24)7-12(11)19(21)22/h3-8,18,20H,1-2H3,(H2,16,23,24)/b17-8+
InChIKeyJMBGYQQYRHRXLH-CAOOACKPSA-N
XLogP1.41
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

CID 135520006
CID 135520006
CID 292921
CID 292921
CID 135520043
CID 135520043
CID 135614526
CID 135614526
CID 9622699
CID 9622699
CID 9669790
CID 9669790
CID 135679598
CID 135679598
CID 136152995
CID 136152995
CID 9554594
CID 9554594
CID 135821506
CID 135821506
CID 3349338
CID 3349338
CID 3952530
CID 3952530

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135609416) is 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is JMBGYQQYRHRXLH-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-25-13-5-9(6-14(26-2)15(13)20)8-17-18-11-4-3-10(27(16,23)24)7-12(11)19(21)22/h3-8,18,20H,1-2H3,(H2,16,23,24)/b17-8+.
What are the key properties of 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 396.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135609416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).