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

C13H18FNO5S — CID 122068854

IUPAC4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO5S/c1-13(2,7-6-12(16)17)15-21(18,19)9-4-5-10(14)11(8-9)20-3/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBETAWPPWWCTMNU-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.76
Rot. Bonds7

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

4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068854) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068854
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO5S/c1-13(2,7-6-12(16)17)15-21(18,19)9-4-5-10(14)11(8-9)20-3/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBETAWPPWWCTMNU-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068833
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068903
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
N-(3-amino-2,2-difluoropropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120713011
4-fluoro-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 2147929
4-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81438341
4-(furan-3-ylsulfonylamino)-4-methylpentanoic acid
CID 122068780
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
N-(1-amino-2-methylpropan-2-yl)-4-bromo-3-methoxybenzenesulfonamide
CID 119975780

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068854) is 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is COc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is BETAWPPWWCTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-13(2,7-6-12(16)17)15-21(18,19)9-4-5-10(14)11(8-9)20-3/h4-5,8,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).