[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid

C11H17N3O4S2 — CID 20507766

IUPAC[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(\NCCSCc1ncccc1OC)S(=O)(=O)O
InChIInChI=1S/C11H17N3O4S2/c1-12-11(20(15,16)17)14-6-7-19-8-9-10(18-2)4-3-5-13-9/h3-5H,6-8H2,1-2H3,(H,12,14)(H,15,16,17)
InChIKeyAIJSLULXCYQFHV-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.79
Rot. Bonds6

About [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid

[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid (PubChem CID 20507766) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid.

Molecular Properties

Compound Name[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
PubChem CID20507766
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(\NCCSCc1ncccc1OC)S(=O)(=O)O
InChIInChI=1S/C11H17N3O4S2/c1-12-11(20(15,16)17)14-6-7-19-8-9-10(18-2)4-3-5-13-9/h3-5H,6-8H2,1-2H3,(H,12,14)(H,15,16,17)
InChIKeyAIJSLULXCYQFHV-UHFFFAOYSA-N
XLogP0.79
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 20508668
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724
[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507755
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
CID 68732491
2-(3-methoxy-2-pyridinyl)acetic acid
CID 53411457
1-butyl-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 23345077
(3-methoxy-2-pyridinyl)methanamine
CID 45079526

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The IUPAC name of [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid (CID 20507766) is [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid.
What is the SMILES notation for [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The canonical SMILES for [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid is C/N=C(\NCCSCc1ncccc1OC)S(=O)(=O)O.
What is the InChIKey of [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The InChIKey is AIJSLULXCYQFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-12-11(20(15,16)17)14-6-7-19-8-9-10(18-2)4-3-5-13-9/h3-5H,6-8H2,1-2H3,(H,12,14)(H,15,16,17).
What are the key properties of [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid has a molecular weight of 319.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid is sourced from PubChem (CID 20507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).