2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid

C13H13FN2O4S — CID 79844849

IUPAC2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H13FN2O4S/c14-10-3-1-4-11(9(10)8-15)21(19,20)16-13(5-2-6-13)7-12(17)18/h1,3-4,16H,2,5-7H2,(H,17,18)
InChIKeyJNGXXHRYYJJNCM-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.37
Rot. Bonds5

About 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid

2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid (PubChem CID 79844849) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid
PubChem CID79844849
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H13FN2O4S/c14-10-3-1-4-11(9(10)8-15)21(19,20)16-13(5-2-6-13)7-12(17)18/h1,3-4,16H,2,5-7H2,(H,17,18)
InChIKeyJNGXXHRYYJJNCM-UHFFFAOYSA-N
XLogP1.37
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid (CID 79844849) is 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid is N#Cc1c(F)cccc1S(=O)(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid?
The InChIKey is JNGXXHRYYJJNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-10-3-1-4-11(9(10)8-15)21(19,20)16-13(5-2-6-13)7-12(17)18/h1,3-4,16H,2,5-7H2,(H,17,18).
What are the key properties of 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid?
2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid has a molecular weight of 312.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-3-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 79844849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).