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

C22H26N2O5S — CID 137359602

IUPAC4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCCc1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-15-5-7-16(8-6-15)17-9-10-19-18(13-17)14-24(20(19)25)12-11-22(2,21(26)23-27)30(3,28)29/h5-10,13,27H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPNBRCTYGHQQRFM-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.57
Rot. Bonds7

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

4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 137359602) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID137359602
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCCc1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-15-5-7-16(8-6-15)17-9-10-19-18(13-17)14-24(20(19)25)12-11-22(2,21(26)23-27)30(3,28)29/h5-10,13,27H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPNBRCTYGHQQRFM-UHFFFAOYSA-N
XLogP2.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129171
(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-[7-fluoro-6-(2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217702
N-hydroxy-4-[4-[4-(3-hydroxypropyl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 86671938
4-[4-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90115848
(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
(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
(2R)-N-hydroxy-4-[4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 130207770
4-[4-(4-acetyl-3-hydroxyphenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684305
N-hydroxy-4-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440982

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 137359602) is 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CCc1ccc(-c2ccc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1.
What is the InChIKey of 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is PNBRCTYGHQQRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-15-5-7-16(8-6-15)17-9-10-19-18(13-17)14-24(20(19)25)12-11-22(2,21(26)23-27)30(3,28)29/h5-10,13,27H,4,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 430.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 137359602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).