2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid

C14H20FNO4S — CID 122069960

IUPAC2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(CC(C)C)C(=O)O)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-9(2)6-13(14(17)18)16-21(19,20)8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyDKHXUIKSMSWAOH-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.05
Rot. Bonds7

About 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid

2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid (PubChem CID 122069960) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
PubChem CID122069960
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(CC(C)C)C(=O)O)c(F)c1
InChIInChI=1S/C14H20FNO4S/c1-9(2)6-13(14(17)18)16-21(19,20)8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18)
InChIKeyDKHXUIKSMSWAOH-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide
CID 99837019
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
1-(2-fluoro-4-methylphenyl)-N-pyrimidin-2-ylmethanesulfonamide
CID 131962997
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid (CID 122069960) is 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid is Cc1ccc(CS(=O)(=O)NC(CC(C)C)C(=O)O)c(F)c1.
What is the InChIKey of 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
The InChIKey is DKHXUIKSMSWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-9(2)6-13(14(17)18)16-21(19,20)8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid?
2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122069960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).