2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid

C13H16FNO4S — CID 136550997

IUPAC2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid
SMILESCc1cccc(F)c1S(=O)(=O)N(CC(=O)O)C1CCC1
InChIInChI=1S/C13H16FNO4S/c1-9-4-2-7-11(14)13(9)20(18,19)15(8-12(16)17)10-5-3-6-10/h2,4,7,10H,3,5-6,8H2,1H3,(H,16,17)
InChIKeyINTNGPNJIHYYPJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.76
Rot. Bonds5

About 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid

2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid (PubChem CID 136550997) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid
PubChem CID136550997
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid
SMILESCc1cccc(F)c1S(=O)(=O)N(CC(=O)O)C1CCC1
InChIInChI=1S/C13H16FNO4S/c1-9-4-2-7-11(14)13(9)20(18,19)15(8-12(16)17)10-5-3-6-10/h2,4,7,10H,3,5-6,8H2,1H3,(H,16,17)
InChIKeyINTNGPNJIHYYPJ-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid (CID 136550997) is 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid is Cc1cccc(F)c1S(=O)(=O)N(CC(=O)O)C1CCC1.
What is the InChIKey of 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is INTNGPNJIHYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-4-2-7-11(14)13(9)20(18,19)15(8-12(16)17)10-5-3-6-10/h2,4,7,10H,3,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid?
2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-(2-fluoro-6-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 136550997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).