N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C14H13N3O6S — CID 135519950

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-2-4-11(7-12(9)17(20)21)24(22,23)16-15-8-10-3-5-13(18)14(19)6-10/h2-8,16,18-19H,1H3/b15-8+
InChIKeyQRDYBYWRCSIWEK-OVCLIPMQSA-N
MW351.34 g/mol
LogP1.63
Rot. Bonds5

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135519950) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135519950
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-2-4-11(7-12(9)17(20)21)24(22,23)16-15-8-10-3-5-13(18)14(19)6-10/h2-8,16,18-19H,1H3/b15-8+
InChIKeyQRDYBYWRCSIWEK-OVCLIPMQSA-N
XLogP1.63
TPSA142.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E)-(2-hydroxy-5-nitrophenyl)methylene]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 135439772
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
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 135519895
[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 6872734
4-[(3,4-Dihydroxy-benzylidene)-amino]-benzenesulfonamide
CID 405559
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520038
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 135544831
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135615348
N-[(E)-(2-Hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135493698
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137100879
N'-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 4079161

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135519950) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QRDYBYWRCSIWEK-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-9-2-4-11(7-12(9)17(20)21)24(22,23)16-15-8-10-3-5-13(18)14(19)6-10/h2-8,16,18-19H,1H3/b15-8+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 351.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).