2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid

C12H20N2O4S — CID 122070042

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)CC1(CC#N)CC1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-2-3-4-10(11(15)16)14-19(17,18)9-12(5-6-12)7-8-13/h10,14H,2-7,9H2,1H3,(H,15,16)
InChIKeyRGMVBJNWJGXWOJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.24
Rot. Bonds9

About 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid

2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid (PubChem CID 122070042) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid
PubChem CID122070042
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)CC1(CC#N)CC1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-2-3-4-10(11(15)16)14-19(17,18)9-12(5-6-12)7-8-13/h10,14H,2-7,9H2,1H3,(H,15,16)
InChIKeyRGMVBJNWJGXWOJ-UHFFFAOYSA-N
XLogP1.24
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid (CID 122070042) is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)CC1(CC#N)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid?
The InChIKey is RGMVBJNWJGXWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-3-4-10(11(15)16)14-19(17,18)9-12(5-6-12)7-8-13/h10,14H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid?
2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid has a molecular weight of 288.37 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonylamino]hexanoic acid is sourced from PubChem (CID 122070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).