4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C18H21FN2O5S — CID 88851188

IUPAC4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C18H21FN2O5S/c1-18(17(22)21-23,27(3,24)25)9-8-12-4-6-14(15(19)10-12)13-5-7-16(26-2)20-11-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,21,22)
InChIKeyWKTMSSLBWKJNGR-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.14
Rot. Bonds7

About 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 88851188) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID88851188
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C18H21FN2O5S/c1-18(17(22)21-23,27(3,24)25)9-8-12-4-6-14(15(19)10-12)13-5-7-16(26-2)20-11-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,21,22)
InChIKeyWKTMSSLBWKJNGR-UHFFFAOYSA-N
XLogP2.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.14
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 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 88851188) is 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2F)cn1.
What is the InChIKey of 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is WKTMSSLBWKJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-18(17(22)21-23,27(3,24)25)9-8-12-4-6-14(15(19)10-12)13-5-7-16(26-2)20-11-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 396.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 88851188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).