N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide

C19H23NO4S2 — CID 90684267

IUPACN-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide
SMILESCSc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H23NO4S2/c1-19(18(21)20-22,26(3,23)24)12-11-14-7-9-15(10-8-14)16-5-4-6-17(13-16)25-2/h4-10,13,22H,11-12H2,1-3H3,(H,20,21)
InChIKeyXGWAPHKEVYMWBD-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.32
Rot. Bonds7

About N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide

N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide (PubChem CID 90684267) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide
PubChem CID90684267
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC NameN-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide
SMILESCSc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H23NO4S2/c1-19(18(21)20-22,26(3,23)24)12-11-14-7-9-15(10-8-14)16-5-4-6-17(13-16)25-2/h4-10,13,22H,11-12H2,1-3H3,(H,20,21)
InChIKeyXGWAPHKEVYMWBD-UHFFFAOYSA-N
XLogP3.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide (CID 90684267) is N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide is CSc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide?
The InChIKey is XGWAPHKEVYMWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-19(18(21)20-22,26(3,23)24)12-11-14-7-9-15(10-8-14)16-5-4-6-17(13-16)25-2/h4-10,13,22H,11-12H2,1-3H3,(H,20,21).
What are the key properties of N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide?
N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide has a molecular weight of 393.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-4-[4-(3-methylsulfanylphenyl)phenyl]-2-methylsulfonylbutanamide is sourced from PubChem (CID 90684267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).