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

C13H19ClN2O5S — CID 175199530

IUPAC2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCS(=O)(=O)Cc1cc(Cl)nc(NCCCCOCC(=O)O)c1
InChIInChI=1S/C13H19ClN2O5S/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)
InChIKeyNGWZOSOCXVDLNX-UHFFFAOYSA-N
MW350.82 g/mol
LogP1.57
Rot. Bonds10

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

2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (PubChem CID 175199530) has the molecular formula C13H19ClN2O5S and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
PubChem CID175199530
Molecular FormulaC13H19ClN2O5S
Molecular Weight350.82 g/mol
Exact Mass350.07
IUPAC Name2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCS(=O)(=O)Cc1cc(Cl)nc(NCCCCOCC(=O)O)c1
InChIInChI=1S/C13H19ClN2O5S/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)
InChIKeyNGWZOSOCXVDLNX-UHFFFAOYSA-N
XLogP1.57
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 51.57
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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Related Compounds

tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 129022916
2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
CID 155388380
2-[2-[[6-Bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
CID 155388381
2-[4-[[6-Bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
CID 155388390
(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol
CID 155401434
2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
CID 155401587
ethyl 2-[(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetate
CID 155401829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The IUPAC name of 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (CID 175199530) is 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is CS(=O)(=O)Cc1cc(Cl)nc(NCCCCOCC(=O)O)c1.
What is the InChIKey of 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The InChIKey is NGWZOSOCXVDLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O5S/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-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid has a molecular weight of 350.82 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is sourced from PubChem (CID 175199530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).