2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid

C13H14N2O4S — CID 60827545

IUPAC2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
SMILESN#Cc1ccc(CS(=O)(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)9-20(18,19)15(8-13(16)17)12-5-6-12/h1-4,12H,5-6,8-9H2,(H,16,17)
InChIKeyXWDBSSIEYZOAQN-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.94
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid

2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid (PubChem CID 60827545) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
PubChem CID60827545
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
SMILESN#Cc1ccc(CS(=O)(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)9-20(18,19)15(8-13(16)17)12-5-6-12/h1-4,12H,5-6,8-9H2,(H,16,17)
InChIKeyXWDBSSIEYZOAQN-UHFFFAOYSA-N
XLogP0.94
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid (CID 60827545) is 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid is N#Cc1ccc(CS(=O)(=O)N(CC(=O)O)C2CC2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid?
The InChIKey is XWDBSSIEYZOAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)9-20(18,19)15(8-13(16)17)12-5-6-12/h1-4,12H,5-6,8-9H2,(H,16,17).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid?
2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid has a molecular weight of 294.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 60827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).