(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide

C20H22N2O5S — CID 90684319

IUPAC(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide
SMILESC[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-20(19(24)22-25,28(2,26)27)10-9-13-3-5-14(6-4-13)15-7-8-17-16(11-15)12-21-18(17)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t20-/m1/s1
InChIKeyCEBDLUFYXBOUSF-HXUWFJFHSA-N
MW402.47 g/mol
LogP1.84
Rot. Bonds6

About (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide (PubChem CID 90684319) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide
PubChem CID90684319
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide
SMILESC[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-20(19(24)22-25,28(2,26)27)10-9-13-3-5-14(6-4-13)15-7-8-17-16(11-15)12-21-18(17)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t20-/m1/s1
InChIKeyCEBDLUFYXBOUSF-HXUWFJFHSA-N
XLogP1.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide?
The IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide (CID 90684319) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide?
The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide is C[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide?
The InChIKey is CEBDLUFYXBOUSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(19(24)22-25,28(2,26)27)10-9-13-3-5-14(6-4-13)15-7-8-17-16(11-15)12-21-18(17)23/h3-8,11,25H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide?
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide has a molecular weight of 402.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]butanamide is sourced from PubChem (CID 90684319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).