[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide

C14H18N4O4S2 — CID 118708304

IUPAC[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide
SMILESC[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S([NH-])(=O)=O)c1
InChIInChI=1S/C14H17N4O4S2/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,(H3-,15,16,19,20,21,22)/q-1/p+1
InChIKeyDQJQVXYTRFHKTD-UHFFFAOYSA-O
MW370.46 g/mol
LogP0.55
Rot. Bonds6

About [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide

[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide (PubChem CID 118708304) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide.

Molecular Properties

Compound Name[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide
PubChem CID118708304
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide
SMILESC[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S([NH-])(=O)=O)c1
InChIInChI=1S/C14H17N4O4S2/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,(H3-,15,16,19,20,21,22)/q-1/p+1
InChIKeyDQJQVXYTRFHKTD-UHFFFAOYSA-O
XLogP0.55
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-yl]sulfonylazanide?
The IUPAC name of [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide (CID 118708304) is [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide.
What is the SMILES notation for [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide?
The canonical SMILES for [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide is C[n+]1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c(S([NH-])(=O)=O)c1.
What is the InChIKey of [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide?
The InChIKey is DQJQVXYTRFHKTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N4O4S2/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,(H3-,15,16,19,20,21,22)/q-1/p+1.
What are the key properties of [1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide?
[1-methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide has a molecular weight of 370.46 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 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-yl]sulfonylazanide is sourced from PubChem (CID 118708304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).