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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Related Compounds

4-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
CID 5717798
1-(Phenylmethanesulfonamido)cyclopentane-1-carboxylic acid
CID 22179808
4-Phenylmethanesulfonylamino-butyric acid
CID 1913032
N-(benzylsulfonyl)norvaline
CID 3142091
2-[(4-Fluorophenyl)methylsulfonylamino]pentanoic acid
CID 43631270
7-[2-[2-(4-Fluorophenyl)ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
CID 56983836
7-[3-[2-(4-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 56989589
7-[2-[2-(4-Fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid
CID 57024413
7-[3-[2-(3-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid
CID 57064028
7-[2-[2-[4-(Trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
CID 57075030
7-[3-[2-(3-Fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
CID 57084378
7-[2-[2-(3-Fluorophenyl)ethylsulfonylamino]cyclopenten-1-yl]hept-5-enoic acid
CID 57108085

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).