N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C15H14N4O8S — CID 135544831

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H14N4O8S/c1-9-3-4-11(7-12(9)18(21)22)28(25,26)17-16-8-10-5-13(19(23)24)15(20)14(6-10)27-2/h3-8,17,20H,1-2H3/b16-8+
InChIKeyKDVULXDLSRONME-LZYBPNLTSA-N
MW410.36 g/mol
LogP1.84
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135544831) has the molecular formula C15H14N4O8S and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135544831
Molecular FormulaC15H14N4O8S
Molecular Weight410.36 g/mol
Exact Mass410.05
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H14N4O8S/c1-9-3-4-11(7-12(9)18(21)22)28(25,26)17-16-8-10-5-13(19(23)24)15(20)14(6-10)27-2/h3-8,17,20H,1-2H3/b16-8+
InChIKeyKDVULXDLSRONME-LZYBPNLTSA-N
XLogP1.84
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-N,4-dimethylbenzenesulfonohydrazide
CID 135439689
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520039
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520043
4-tert-butyl-N'-(4-hydroxy-3-methoxy-5-nitrobenzylidene)benzenesulfonohydrazide
CID 135433347
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135519950
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135488772
(E)-N inverted exclamation mark-(4,5-Dimethoxy-2-nitrobenzylidene)-4-methylbenzenesulfonohydrazide
CID 9783712
N-[(E)-(4,5-dimethoxy-2-nitro-phenyl)methyleneamino]-4-nitro-benzenesulfonamide
CID 9568096
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-(trifluoromethyl)benzenesulfonamide
CID 152464297
(z)-4-(((3h-Indazol-3-yl)imino)methyl)-2-methoxy-6-nitrophenol
CID 177860783
4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110516373
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135544831) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is KDVULXDLSRONME-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H14N4O8S/c1-9-3-4-11(7-12(9)18(21)22)28(25,26)17-16-8-10-5-13(19(23)24)15(20)14(6-10)27-2/h3-8,17,20H,1-2H3/b16-8+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 410.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135544831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).