4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide

C16H19N3O5S — CID 2643211

IUPAC4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NN=Cc2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H19N3O5S/c1-3-24-13-4-6-14(7-5-13)25(22,23)19-18-9-15-12(10-20)8-17-11(2)16(15)21/h4-9,19-21H,3,10H2,1-2H3
InChIKeyWSXXLVCNEZZGEP-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.30
Rot. Bonds7

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

4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide (PubChem CID 2643211) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
PubChem CID2643211
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NN=Cc2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H19N3O5S/c1-3-24-13-4-6-14(7-5-13)25(22,23)19-18-9-15-12(10-20)8-17-11(2)16(15)21/h4-9,19-21H,3,10H2,1-2H3
InChIKeyWSXXLVCNEZZGEP-UHFFFAOYSA-N
XLogP1.30
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
4-ethoxy-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 9078234
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-ethoxy-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 110516688
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-ethoxybenzenesulfonamide
CID 9078212
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 137070426

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide (CID 2643211) is 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NN=Cc2c(CO)cnc(C)c2O)cc1.
What is the InChIKey of 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide?
The InChIKey is WSXXLVCNEZZGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-24-13-4-6-14(7-5-13)25(22,23)19-18-9-15-12(10-20)8-17-11(2)16(15)21/h4-9,19-21H,3,10H2,1-2H3.
What are the key properties of 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide?
4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2643211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).