4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid

C14H20FNO4S — CID 122068883

IUPAC4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO4S/c1-10-4-5-11(8-12(10)15)9-21(19,20)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyBTDKFNWLQHLFBE-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.20
Rot. Bonds7

About 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid

4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid (PubChem CID 122068883) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
PubChem CID122068883
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO4S/c1-10-4-5-11(8-12(10)15)9-21(19,20)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyBTDKFNWLQHLFBE-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid (CID 122068883) is 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid is Cc1ccc(CS(=O)(=O)NC(C)(C)CCC(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The InChIKey is BTDKFNWLQHLFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-10-4-5-11(8-12(10)15)9-21(19,20)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).