N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride

C15H18ClN3O4S — CID 163327920

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
SMILESCc1ncc(CO)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1O.Cl
InChIInChI=1S/C15H17N3O4S.ClH/c1-11-15(20)14(13(9-19)7-16-11)8-17-18-23(21,22)10-12-5-3-2-4-6-12;/h2-8,18-20H,9-10H2,1H3;1H/b17-8+;
InChIKeyPSQPWJNDJAQWAE-XIDBHWPPSA-N
MW371.85 g/mol
LogP1.46
Rot. Bonds6

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride (PubChem CID 163327920) has the molecular formula C15H18ClN3O4S and a molecular weight of 371.85 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
PubChem CID163327920
Molecular FormulaC15H18ClN3O4S
Molecular Weight371.85 g/mol
Exact Mass371.07
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
SMILESCc1ncc(CO)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1O.Cl
InChIInChI=1S/C15H17N3O4S.ClH/c1-11-15(20)14(13(9-19)7-16-11)8-17-18-23(21,22)10-12-5-3-2-4-6-12;/h2-8,18-20H,9-10H2,1H3;1H/b17-8+;
InChIKeyPSQPWJNDJAQWAE-XIDBHWPPSA-N
XLogP1.46
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 51.46
H-Bond Donors ≤ 53
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'}

Analyze N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride with MolForge

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Related Compounds

4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
CID 2643211
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
CID 135437238
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
5-(hydroxymethyl)-2-methyl-4-[(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol;hydrochloride
CID 171151082
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
5-(hydroxymethyl)-2-methyl-4-[(E)-(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol
CID 135537580
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride (CID 163327920) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride is Cc1ncc(CO)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1O.Cl.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride?
The InChIKey is PSQPWJNDJAQWAE-XIDBHWPPSA-N. The full InChI is InChI=1S/C15H17N3O4S.ClH/c1-11-15(20)14(13(9-19)7-16-11)8-17-18-23(21,22)10-12-5-3-2-4-6-12;/h2-8,18-20H,9-10H2,1H3;1H/b17-8+;.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride has a molecular weight of 371.85 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 163327920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).