N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide

C16H19N3O4S — CID 3273232

IUPACN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)N=Cc2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H19N3O4S/c1-11-4-6-14(7-5-11)24(22,23)19(3)18-9-15-13(10-20)8-17-12(2)16(15)21/h4-9,20-21H,10H2,1-3H3
InChIKeyWXZLYOWFBVKOTK-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.55
Rot. Bonds5

About N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide

N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide (PubChem CID 3273232) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide
PubChem CID3273232
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)N=Cc2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H19N3O4S/c1-11-4-6-14(7-5-11)24(22,23)19(3)18-9-15-13(10-20)8-17-12(2)16(15)21/h4-9,20-21H,10H2,1-3H3
InChIKeyWXZLYOWFBVKOTK-UHFFFAOYSA-N
XLogP1.55
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135828646
N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 135828796
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
CID 135829014
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
5-(hydroxymethyl)-2-methyl-4-[(E)-(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol
CID 135537580
N,4-dimethyl-N-[(E)-2-methylpropylideneamino]benzenesulfonamide
CID 15562356
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide (CID 3273232) is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)N=Cc2c(CO)cnc(C)c2O)cc1.
What is the InChIKey of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide?
The InChIKey is WXZLYOWFBVKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-4-6-14(7-5-11)24(22,23)19(3)18-9-15-13(10-20)8-17-12(2)16(15)21/h4-9,20-21H,10H2,1-3H3.
What are the key properties of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide?
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 3273232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).