N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide

C16H17N3O7S — CID 110518051

IUPACN-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])c(/C=N/NS(=O)(=O)c2cc(C)ccc2OC)cc1O
InChIInChI=1S/C16H17N3O7S/c1-10-4-5-14(25-2)16(6-10)27(23,24)18-17-9-11-7-13(20)15(26-3)8-12(11)19(21)22/h4-9,18,20H,1-3H3/b17-9+
InChIKeyNKYHMYGPDGLEKS-RQZCQDPDSA-N
MW395.39 g/mol
LogP1.94
Rot. Bonds7

About N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide

N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 110518051) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID110518051
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC NameN-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])c(/C=N/NS(=O)(=O)c2cc(C)ccc2OC)cc1O
InChIInChI=1S/C16H17N3O7S/c1-10-4-5-14(25-2)16(6-10)27(23,24)18-17-9-11-7-13(20)15(26-3)8-12(11)19(21)22/h4-9,18,20H,1-3H3/b17-9+
InChIKeyNKYHMYGPDGLEKS-RQZCQDPDSA-N
XLogP1.94
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 9231622
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135615203
2,5-dimethyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6907840
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518068
2-(4-chlorophenyl)-N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 110515806
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 17381305
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110517954
2-methoxy-N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-5-methylbenzenesulfonamide
CID 110518061
[4-[(E)-[(2-methoxy-5-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
CID 110518046
N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517815
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide (CID 110518051) is N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide is COc1cc([N+](=O)[O-])c(/C=N/NS(=O)(=O)c2cc(C)ccc2OC)cc1O.
What is the InChIKey of N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is NKYHMYGPDGLEKS-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-10-4-5-14(25-2)16(6-10)27(23,24)18-17-9-11-7-13(20)15(26-3)8-12(11)19(21)22/h4-9,18,20H,1-3H3/b17-9+.
What are the key properties of N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide?
N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 110518051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).