N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C22H23N5O6S — CID 3985316

IUPACN-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(CO)cnc(C)c2O)c(C)c1
InChIInChI=1S/C22H23N5O6S/c1-13-4-6-19(14(2)8-13)26-34(32,33)21-9-17(27(30)31)5-7-20(21)25-24-11-18-16(12-28)10-23-15(3)22(18)29/h4-11,25-26,28-29H,12H2,1-3H3
InChIKeyMGFVXLXFSUWWIR-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.36
Rot. Bonds8

About N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 3985316) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID3985316
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(CO)cnc(C)c2O)c(C)c1
InChIInChI=1S/C22H23N5O6S/c1-13-4-6-19(14(2)8-13)26-34(32,33)21-9-17(27(30)31)5-7-20(21)25-24-11-18-16(12-28)10-23-15(3)22(18)29/h4-11,25-26,28-29H,12H2,1-3H3
InChIKeyMGFVXLXFSUWWIR-UHFFFAOYSA-N
XLogP3.36
TPSA167.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4039876
2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 3349843
N-(4-chlorophenyl)-4-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135614401
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135614905
2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 5099350
N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 6006499
2-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 6303211
N-(2,4-dimethylphenyl)-2-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3292765
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135775170
2-(2-cyclopentylidenehydrazinyl)-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 7939242
5-(hydroxymethyl)-2-methyl-4-[[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]pyridin-3-ol
CID 4214543
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 3985316) is N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(CO)cnc(C)c2O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is MGFVXLXFSUWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-13-4-6-19(14(2)8-13)26-34(32,33)21-9-17(27(30)31)5-7-20(21)25-24-11-18-16(12-28)10-23-15(3)22(18)29/h4-11,25-26,28-29H,12H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 485.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3985316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).