N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide

C18H22N2O6S — CID 56951130

IUPACN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
SMILESCC(CCc1ccc(OCc2cc[n+]([O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-18(17(21)19-22,27(2,24)25)10-7-14-3-5-16(6-4-14)26-13-15-8-11-20(23)12-9-15/h3-6,8-9,11-12,22H,7,10,13H2,1-2H3,(H,19,21)
InChIKeyZBGMINMFLCFBLG-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.14
Rot. Bonds8

About N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide

N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide (PubChem CID 56951130) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
PubChem CID56951130
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide
SMILESCC(CCc1ccc(OCc2cc[n+]([O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H22N2O6S/c1-18(17(21)19-22,27(2,24)25)10-7-14-3-5-16(6-4-14)26-13-15-8-11-20(23)12-9-15/h3-6,8-9,11-12,22H,7,10,13H2,1-2H3,(H,19,21)
InChIKeyZBGMINMFLCFBLG-UHFFFAOYSA-N
XLogP1.14
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-cyanophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 51355855
4-[4-[(2-ethylphenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663429
4-[4-[(3-fluorophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663394
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663402
4-[4-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663399
4-[4-[[2-(2-fluorophenyl)-5-methyl-2,3-dihydro-1,3-oxazol-4-yl]methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663378
4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 86668776
4-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684337
4-[4-(2,3-dichlorophenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684268
4-[4-(3,6-dihydro-2H-thiopyran-4-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88851060
4-[4-(5-cyanothiophen-2-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88851121

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide?
The IUPAC name of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide (CID 56951130) is N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide.
What is the SMILES notation for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide?
The canonical SMILES for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide is CC(CCc1ccc(OCc2cc[n+]([O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide?
The InChIKey is ZBGMINMFLCFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-18(17(21)19-22,27(2,24)25)10-7-14-3-5-16(6-4-14)26-13-15-8-11-20(23)12-9-15/h3-6,8-9,11-12,22H,7,10,13H2,1-2H3,(H,19,21).
What are the key properties of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide?
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide has a molecular weight of 394.45 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanamide is sourced from PubChem (CID 56951130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).