4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H27N3O5S — CID 155129171

IUPAC4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(C)c1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1
InChIInChI=1S/C22H27N3O5S/c1-22(21(27)23-28,31(4,29)30)11-12-25-14-17-13-16(7-10-19(17)20(25)26)15-5-8-18(9-6-15)24(2)3/h5-10,13,28H,11-12,14H2,1-4H3,(H,23,27)
InChIKeyNDMYENIHUZPLGO-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.07
Rot. Bonds7

About 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 155129171) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID155129171
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(C)c1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1
InChIInChI=1S/C22H27N3O5S/c1-22(21(27)23-28,31(4,29)30)11-12-25-14-17-13-16(7-10-19(17)20(25)26)15-5-8-18(9-6-15)24(2)3/h5-10,13,28H,11-12,14H2,1-4H3,(H,23,27)
InChIKeyNDMYENIHUZPLGO-UHFFFAOYSA-N
XLogP2.07
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137359602
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
4-[4-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90115848
4-[7-fluoro-6-(2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217702
(2R)-N-hydroxy-4-[4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 130207770
(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137440894
N-hydroxy-4-[2-[4-[1-(2-hydroxyethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440942
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
N-hydroxy-4-[4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 140640861
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957
N-hydroxy-4-[4-[4-(3-hydroxypropyl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 86671938
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(4-naphthalen-2-yl-2-oxo-1-pyridinyl)butanamide
CID 57325770

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 155129171) is 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CN(C)c1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1.
What is the InChIKey of 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is NDMYENIHUZPLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-22(21(27)23-28,31(4,29)30)11-12-25-14-17-13-16(7-10-19(17)20(25)26)15-5-8-18(9-6-15)24(2)3/h5-10,13,28H,11-12,14H2,1-4H3,(H,23,27).
What are the key properties of 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 445.54 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 155129171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).