N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide

C23H26N2O6S — CID 129239194

IUPACN-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ccc2cc(-c3ccc(CCO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H26N2O6S/c1-23(22(28)24-29,32(2,30)31)11-13-25-12-9-19-15-18(7-8-20(19)21(25)27)17-5-3-16(4-6-17)10-14-26/h3-9,12,15,26,29H,10-11,13-14H2,1-2H3,(H,24,28)
InChIKeyFUJZWVRNFJXZBN-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.90
Rot. Bonds8

About N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129239194) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID129239194
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC NameN-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ccc2cc(-c3ccc(CCO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H26N2O6S/c1-23(22(28)24-29,32(2,30)31)11-13-25-12-9-19-15-18(7-8-20(19)21(25)27)17-5-3-16(4-6-17)10-14-26/h3-9,12,15,26,29H,10-11,13-14H2,1-2H3,(H,24,28)
InChIKeyFUJZWVRNFJXZBN-UHFFFAOYSA-N
XLogP1.90
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 129239194) is N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCn1ccc2cc(-c3ccc(CCO)cc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is FUJZWVRNFJXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-23(22(28)24-29,32(2,30)31)11-13-25-12-9-19-15-18(7-8-20(19)21(25)27)17-5-3-16(4-6-17)10-14-26/h3-9,12,15,26,29H,10-11,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 458.54 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129239194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).