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

C17H21N3O5S — CID 135828646

IUPAC3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1c(CO)cnc(C)c1O
InChIInChI=1S/C17H21N3O5S/c1-11-17(22)14(12(10-21)8-18-11)9-19-15-7-13(5-6-16(15)25-4)26(23,24)20(2)3/h5-9,21-22H,10H2,1-4H3/b19-9+
InChIKeyDHDZNULNLSPDMU-DJKKODMXSA-N
MW379.44 g/mol
LogP1.60
Rot. Bonds6

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

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 135828646) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID135828646
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1c(CO)cnc(C)c1O
InChIInChI=1S/C17H21N3O5S/c1-11-17(22)14(12(10-21)8-18-11)9-19-15-7-13(5-6-16(15)25-4)26(23,24)20(2)3/h5-9,21-22H,10H2,1-4H3/b19-9+
InChIKeyDHDZNULNLSPDMU-DJKKODMXSA-N
XLogP1.60
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 135828796
4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828789
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N,4-dimethylbenzenesulfonamide
CID 3273232
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135595872
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 135852673

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide (CID 135828646) is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1c(CO)cnc(C)c1O.
What is the InChIKey of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is DHDZNULNLSPDMU-DJKKODMXSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-17(22)14(12(10-21)8-18-11)9-19-15-7-13(5-6-16(15)25-4)26(23,24)20(2)3/h5-9,21-22H,10H2,1-4H3/b19-9+.
What are the key properties of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135828646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).