2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid

C8H14N2O5S — CID 79457178

IUPAC2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
SMILESCCC(C#N)S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C8H14N2O5S/c1-2-7(5-9)16(13,14)10-3-4-15-6-8(11)12/h7,10H,2-4,6H2,1H3,(H,11,12)
InChIKeyBFLVEWAZDDKTEQ-UHFFFAOYSA-N
MW250.28 g/mol
LogP-0.69
Rot. Bonds8

About 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid

2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid (PubChem CID 79457178) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
PubChem CID79457178
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
SMILESCCC(C#N)S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C8H14N2O5S/c1-2-7(5-9)16(13,14)10-3-4-15-6-8(11)12/h7,10H,2-4,6H2,1H3,(H,11,12)
InChIKeyBFLVEWAZDDKTEQ-UHFFFAOYSA-N
XLogP-0.69
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid (CID 79457178) is 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid is CCC(C#N)S(=O)(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid?
The InChIKey is BFLVEWAZDDKTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-2-7(5-9)16(13,14)10-3-4-15-6-8(11)12/h7,10H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid?
2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid has a molecular weight of 250.28 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid is sourced from PubChem (CID 79457178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).