N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H21N3O4S2 — CID 2341779

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H21N3O4S2/c1-3-19(4-2)26(23,24)15-10-8-14(9-11-15)18-16(21)13-25-17-7-5-6-12-20(17)22/h5-12H,3-4,13H2,1-2H3,(H,18,21)
InChIKeyMKQATVXYBWEFEK-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.08
Rot. Bonds8

About N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341779) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341779
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H21N3O4S2/c1-3-19(4-2)26(23,24)15-10-8-14(9-11-15)18-16(21)13-25-17-7-5-6-12-20(17)22/h5-12H,3-4,13H2,1-2H3,(H,18,21)
InChIKeyMKQATVXYBWEFEK-UHFFFAOYSA-N
XLogP2.08
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341779) is N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is MKQATVXYBWEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-3-19(4-2)26(23,24)15-10-8-14(9-11-15)18-16(21)13-25-17-7-5-6-12-20(17)22/h5-12H,3-4,13H2,1-2H3,(H,18,21).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 395.51 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).