2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid

C13H18FNO5S — CID 154800673

IUPAC2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1OC)C(=O)O
InChIInChI=1S/C13H18FNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-6-5-9(14)7-10(11)20-3/h5-8,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyRZQVXIRPVKVINR-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.61
Rot. Bonds7

About 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid

2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 154800673) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID154800673
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1OC)C(=O)O
InChIInChI=1S/C13H18FNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-6-5-9(14)7-10(11)20-3/h5-8,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyRZQVXIRPVKVINR-UHFFFAOYSA-N
XLogP1.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid (CID 154800673) is 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1OC)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is RZQVXIRPVKVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-6-5-9(14)7-10(11)20-3/h5-8,12,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 154800673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).