3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C20H24N4O4S — CID 135828634

IUPAC3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1O
InChIInChI=1S/C20H24N4O4S/c1-14-20(26)18(15(13-25)11-22-14)12-23-16-6-5-7-17(10-16)29(27,28)24-19-8-3-2-4-9-21-19/h5-7,10-12,25-26H,2-4,8-9,13H2,1H3,(H,21,24)/b23-12+
InChIKeyMCXXYEZQFHHWLD-FSJBWODESA-N
MW416.50 g/mol
LogP2.59
Rot. Bonds5

About 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 135828634) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID135828634
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCc1ncc(CO)c(/C=N/c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1O
InChIInChI=1S/C20H24N4O4S/c1-14-20(26)18(15(13-25)11-22-14)12-23-16-6-5-7-17(10-16)29(27,28)24-19-8-3-2-4-9-21-19/h5-7,10-12,25-26H,2-4,8-9,13H2,1H3,(H,21,24)/b23-12+
InChIKeyMCXXYEZQFHHWLD-FSJBWODESA-N
XLogP2.59
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135595779
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 4275545
5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
CID 135828772
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135855273
4-[(2,3-dimethylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 5149631
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-6-carboxamide
CID 24514431
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 135828634) is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is Cc1ncc(CO)c(/C=N/c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1O.
What is the InChIKey of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is MCXXYEZQFHHWLD-FSJBWODESA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-14-20(26)18(15(13-25)11-22-14)12-23-16-6-5-7-17(10-16)29(27,28)24-19-8-3-2-4-9-21-19/h5-7,10-12,25-26H,2-4,8-9,13H2,1H3,(H,21,24)/b23-12+.
What are the key properties of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 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]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 135828634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).