N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C14H13N3O6S — CID 4079161

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-2-5-12(7-13(9)17(20)21)24(22,23)16-15-8-10-3-4-11(18)6-14(10)19/h2-8,16,18-19H,1H3
InChIKeyGIRKNDSBKWKUKP-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.63
Rot. Bonds5

About N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4079161) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4079161
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-2-5-12(7-13(9)17(20)21)24(22,23)16-15-8-10-3-4-11(18)6-14(10)19/h2-8,16,18-19H,1H3
InChIKeyGIRKNDSBKWKUKP-UHFFFAOYSA-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_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 135439772
N-{2-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazino]-2-oxoethyl}-4-nitrobenzenesulfonamide
CID 135613794
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 135519895
[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 6872734
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135519950
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520038
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135615348
PubChem SID: 26670695
CID 135679598
4-Nitro-N'-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzene-1-sulfonohydrazide
CID 135431292
N'-(2-Hydroxy-5-nitrobenzylidene)benzenesulfonohydrazide
CID 135446566
N-[(E)-(2-Hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135493698
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137100879

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 4079161) is N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(O)cc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GIRKNDSBKWKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-9-2-5-12(7-13(9)17(20)21)24(22,23)16-15-8-10-3-4-11(18)6-14(10)19/h2-8,16,18-19H,1H3.
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(2,4-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-[(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4079161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).