4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide

C16H19N3O4S — CID 135828759

IUPAC4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1O
InChIInChI=1S/C16H19N3O4S/c1-10(12-3-5-14(6-4-12)24(17,22)23)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3,(H2,17,22,23)/b19-8+/t10-/m1/s1
InChIKeyVBEACRCOVWIBMJ-OQOREVAYSA-N
MW349.41 g/mol
LogP1.42
Rot. Bonds5

About 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide

4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide (PubChem CID 135828759) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
PubChem CID135828759
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1O
InChIInChI=1S/C16H19N3O4S/c1-10(12-3-5-14(6-4-12)24(17,22)23)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3,(H2,17,22,23)/b19-8+/t10-/m1/s1
InChIKeyVBEACRCOVWIBMJ-OQOREVAYSA-N
XLogP1.42
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828752
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-naphthalen-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828935
4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828898
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid
CID 137100248
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135828646
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
CID 135829014
5-(hydroxymethyl)-4-(3-hydroxyprop-1-enyl)-2-methylpyridin-3-ol
CID 169454499
4-[[4-[(dimethylamino)methyl]phenyl]methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135829045
5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one
CID 164608540

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide (CID 135828759) is 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide is Cc1ncc(CO)c(/C=N/[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1O.
What is the InChIKey of 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide?
The InChIKey is VBEACRCOVWIBMJ-OQOREVAYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10(12-3-5-14(6-4-12)24(17,22)23)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3,(H2,17,22,23)/b19-8+/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 135828759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).