(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide

C21H23N3O4S — CID 56950605

IUPAC(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide
SMILESC[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H23N3O4S/c1-21(20(25)23-26,29(2,27)28)12-11-16-7-9-17(10-8-16)18-5-3-6-19(15-18)24-14-4-13-22-24/h3-10,13-15,26H,11-12H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyWVHKLUISVAQKSG-OAQYLSRUSA-N
MW413.50 g/mol
LogP2.78
Rot. Bonds7

About (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide (PubChem CID 56950605) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide
PubChem CID56950605
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide
SMILESC[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H23N3O4S/c1-21(20(25)23-26,29(2,27)28)12-11-16-7-9-17(10-8-16)18-5-3-6-19(15-18)24-14-4-13-22-24/h3-10,13-15,26H,11-12H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyWVHKLUISVAQKSG-OAQYLSRUSA-N
XLogP2.78
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide?
The IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide (CID 56950605) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide?
The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide is C[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide?
The InChIKey is WVHKLUISVAQKSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(20(25)23-26,29(2,27)28)12-11-16-7-9-17(10-8-16)18-5-3-6-19(15-18)24-14-4-13-22-24/h3-10,13-15,26H,11-12H2,1-2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide?
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide has a molecular weight of 413.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-pyrazol-1-ylphenyl)phenyl]butanamide is sourced from PubChem (CID 56950605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).