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

C19H25N3O4S — CID 135828796

IUPACN,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(/N=C/c2c(CO)cnc(C)c2O)c1
InChIInChI=1S/C19H25N3O4S/c1-5-22(6-2)27(25,26)16-8-7-13(3)18(9-16)21-11-17-15(12-23)10-20-14(4)19(17)24/h7-11,23-24H,5-6,12H2,1-4H3/b21-11+
InChIKeyDXFMCZFIWRJMRN-SRZZPIQSSA-N
MW391.49 g/mol
LogP2.68
Rot. Bonds7

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

N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 135828796) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID135828796
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(/N=C/c2c(CO)cnc(C)c2O)c1
InChIInChI=1S/C19H25N3O4S/c1-5-22(6-2)27(25,26)16-8-7-13(3)18(9-16)21-11-17-15(12-23)10-20-14(4)19(17)24/h7-11,23-24H,5-6,12H2,1-4H3/b21-11+
InChIKeyDXFMCZFIWRJMRN-SRZZPIQSSA-N
XLogP2.68
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135828646
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135855273
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
CID 135828772
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135828634
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide (CID 135828796) is N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C/c2c(CO)cnc(C)c2O)c1.
What is the InChIKey of N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is DXFMCZFIWRJMRN-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-5-22(6-2)27(25,26)16-8-7-13(3)18(9-16)21-11-17-15(12-23)10-20-14(4)19(17)24/h7-11,23-24H,5-6,12H2,1-4H3/b21-11+.
What are the key properties of N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide?
N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135828796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).