2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid

C13H19BrN2O5S — CID 155388390

IUPAC2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCS(=O)(=O)Cc1cc(Br)nc(NCCCCOCC(=O)O)c1
InChIInChI=1S/C13H19BrN2O5S/c1-22(19,20)9-10-6-11(14)16-12(7-10)15-4-2-3-5-21-8-13(17)18/h6-7H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQAOOXGJCVWQIFI-UHFFFAOYSA-N
MW395.28 g/mol
LogP1.68
Rot. Bonds10

About 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid

2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (PubChem CID 155388390) has the molecular formula C13H19BrN2O5S and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
PubChem CID155388390
Molecular FormulaC13H19BrN2O5S
Molecular Weight395.28 g/mol
Exact Mass394.02
IUPAC Name2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCS(=O)(=O)Cc1cc(Br)nc(NCCCCOCC(=O)O)c1
InChIInChI=1S/C13H19BrN2O5S/c1-22(19,20)9-10-6-11(14)16-12(7-10)15-4-2-3-5-21-8-13(17)18/h6-7H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQAOOXGJCVWQIFI-UHFFFAOYSA-N
XLogP1.68
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The IUPAC name of 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (CID 155388390) is 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is CS(=O)(=O)Cc1cc(Br)nc(NCCCCOCC(=O)O)c1.
What is the InChIKey of 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The InChIKey is QAOOXGJCVWQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O5S/c1-22(19,20)9-10-6-11(14)16-12(7-10)15-4-2-3-5-21-8-13(17)18/h6-7H,2-5,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid has a molecular weight of 395.28 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is sourced from PubChem (CID 155388390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).