4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H18FNO6S — CID 122068833

IUPAC4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H18FNO6S/c1-14(2,7-6-12(17)18)16-23(20,21)9-4-5-10(11(15)8-9)13(19)22-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyALQGNXUPOHMNJF-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.53
Rot. Bonds7

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

4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068833) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068833
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H18FNO6S/c1-14(2,7-6-12(17)18)16-23(20,21)9-4-5-10(11(15)8-9)13(19)22-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyALQGNXUPOHMNJF-UHFFFAOYSA-N
XLogP1.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068854
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068903
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
CID 114284588
methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
CID 100544706
4-(furan-3-ylsulfonylamino)-4-methylpentanoic acid
CID 122068780
4-amino-3-fluoro-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 113471557
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068833) is 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is COC(=O)c1ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is ALQGNXUPOHMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-14(2,7-6-12(17)18)16-23(20,21)9-4-5-10(11(15)8-9)13(19)22-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).