N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide

C21H23N3O6S — CID 91663430

IUPACN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide
SMILESCC(CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H23N3O6S/c1-21(20(25)23-26,31(2,27)28)13-12-15-8-10-17(11-9-15)29-14-18-22-19(24-30-18)16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3,(H,23,25)
InChIKeyXXMNHQITVWYEEM-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.56
Rot. Bonds9

About N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide

N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide (PubChem CID 91663430) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide
PubChem CID91663430
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide
SMILESCC(CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H23N3O6S/c1-21(20(25)23-26,31(2,27)28)13-12-15-8-10-17(11-9-15)29-14-18-22-19(24-30-18)16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3,(H,23,25)
InChIKeyXXMNHQITVWYEEM-UHFFFAOYSA-N
XLogP2.56
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide?
The IUPAC name of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide (CID 91663430) is N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide.
What is the SMILES notation for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide?
The canonical SMILES for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide is CC(CCc1ccc(OCc2nc(-c3ccccc3)no2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide?
The InChIKey is XXMNHQITVWYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-21(20(25)23-26,31(2,27)28)13-12-15-8-10-17(11-9-15)29-14-18-22-19(24-30-18)16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3,(H,23,25).
What are the key properties of N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide?
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide has a molecular weight of 445.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]butanamide is sourced from PubChem (CID 91663430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).