1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide

C14H19IN4O4S2 — CID 118708302

IUPAC1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide
SMILESC[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S(N)(=O)=O)c1.[I-]
InChIInChI=1S/C14H18N4O4S2.HI/c1-18-9-7-13(14(10-18)24(16,21)22)17-8-6-11-2-4-12(5-3-11)23(15,19)20;/h2-5,7,9-10H,6,8H2,1H3,(H4,15,16,19,20,21,22);1H
InChIKeyUBOHSODJSIXYEC-UHFFFAOYSA-N
MW498.37 g/mol
LogP-3.54
Rot. Bonds6

About 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide

1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide (PubChem CID 118708302) has the molecular formula C14H19IN4O4S2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide.

Molecular Properties

Compound Name1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide
PubChem CID118708302
Molecular FormulaC14H19IN4O4S2
Molecular Weight498.37 g/mol
Exact Mass497.99
IUPAC Name1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide
SMILESC[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S(N)(=O)=O)c1.[I-]
InChIInChI=1S/C14H18N4O4S2.HI/c1-18-9-7-13(14(10-18)24(16,21)22)17-8-6-11-2-4-12(5-3-11)23(15,19)20;/h2-5,7,9-10H,6,8H2,1H3,(H4,15,16,19,20,21,22);1H
InChIKeyUBOHSODJSIXYEC-UHFFFAOYSA-N
XLogP-3.54
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 5-3.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide?
The IUPAC name of 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide (CID 118708302) is 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide.
What is the SMILES notation for 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide?
The canonical SMILES for 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide is C[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S(N)(=O)=O)c1.[I-].
What is the InChIKey of 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide?
The InChIKey is UBOHSODJSIXYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2.HI/c1-18-9-7-13(14(10-18)24(16,21)22)17-8-6-11-2-4-12(5-3-11)23(15,19)20;/h2-5,7,9-10H,6,8H2,1H3,(H4,15,16,19,20,21,22);1H.
What are the key properties of 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide?
1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide has a molecular weight of 498.37 g/mol, XLogP of -3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide is sourced from PubChem (CID 118708302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).