N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C16H17N3O6S — CID 135520039

IUPACN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C16H17N3O6S/c1-3-25-15-6-4-5-12(16(15)20)10-17-18-26(23,24)13-8-7-11(2)14(9-13)19(21)22/h4-10,18,20H,3H2,1-2H3/b17-10+
InChIKeyOQQSEIFIYBGENS-LICLKQGHSA-N
MW379.39 g/mol
LogP2.32
Rot. Bonds7

About N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135520039) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135520039
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C16H17N3O6S/c1-3-25-15-6-4-5-12(16(15)20)10-17-18-26(23,24)13-8-7-11(2)14(9-13)19(21)22/h4-10,18,20H,3H2,1-2H3/b17-10+
InChIKeyOQQSEIFIYBGENS-LICLKQGHSA-N
XLogP2.32
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520043
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135519950
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 135544831
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137100874
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 8038760
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9719833
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide
CID 17349424
N'-[(Z)-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}methylidene]-3-nitrobenzenesulfonohydrazide
CID 23095333
N-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 24434088
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide
CID 29057045
3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)benzenesulfonamide
CID 135757734
4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136873406

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135520039) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OQQSEIFIYBGENS-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-3-25-15-6-4-5-12(16(15)20)10-17-18-26(23,24)13-8-7-11(2)14(9-13)19(21)22/h4-10,18,20H,3H2,1-2H3/b17-10+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 379.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135520039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).