N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C15H15N3O6S — CID 135520043

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C15H15N3O6S/c1-10-3-5-12(8-13(10)18(20)21)25(22,23)17-16-9-11-4-6-14(19)15(7-11)24-2/h3-9,17,19H,1-2H3/b16-9+
InChIKeyONTYAWFIYMXUBL-CXUHLZMHSA-N
MW365.37 g/mol
LogP1.93
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135520043) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135520043
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C15H15N3O6S/c1-10-3-5-12(8-13(10)18(20)21)25(22,23)17-16-9-11-4-6-14(19)15(7-11)24-2/h3-9,17,19H,1-2H3/b16-9+
InChIKeyONTYAWFIYMXUBL-CXUHLZMHSA-N
XLogP1.93
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1,3-benzodioxol-5-ylmethylidene]-4-nitrobenzenesulfonohydrazide
CID 5337694
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237239
(E)-4-(4-Hydroxy-3-methoxybenzylideneamino)benzenesulfonamide
CID 405561
4-[(1E)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl]benzenesulfonamide
CID 724576
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-nitrobenzenesulfonamide
CID 229197
4-{[(3-Hydroxy-4-methoxyphenyl)methylene]amino}-1-benzenesulfonamide
CID 4990103
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9675877
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)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520038

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135520043) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ONTYAWFIYMXUBL-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-10-3-5-12(8-13(10)18(20)21)25(22,23)17-16-9-11-4-6-14(19)15(7-11)24-2/h3-9,17,19H,1-2H3/b16-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135520043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).