5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide

C16H28IN3O4S — CID 24747087

IUPAC5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.[I-]
InChIInChI=1S/C16H27N3O4S.HI/c1-18(2)24(21,22)15-9-8-14(23-15)16(20)17-10-13-19(3)11-6-4-5-7-12-19;/h8-9H,4-7,10-13H2,1-3H3;1H
InChIKeyHYONBGUHNSKMBO-UHFFFAOYSA-N
MW485.39 g/mol
LogP-1.72
Rot. Bonds6

About 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide

5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide (PubChem CID 24747087) has the molecular formula C16H28IN3O4S and a molecular weight of 485.39 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide
PubChem CID24747087
Molecular FormulaC16H28IN3O4S
Molecular Weight485.39 g/mol
Exact Mass485.08
IUPAC Name5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.[I-]
InChIInChI=1S/C16H27N3O4S.HI/c1-18(2)24(21,22)15-9-8-14(23-15)16(20)17-10-13-19(3)11-6-4-5-7-12-19;/h8-9H,4-7,10-13H2,1-3H3;1H
InChIKeyHYONBGUHNSKMBO-UHFFFAOYSA-N
XLogP-1.72
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide?
The IUPAC name of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide (CID 24747087) is 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide.
What is the SMILES notation for 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide?
The canonical SMILES for 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide is CN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.[I-].
What is the InChIKey of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide?
The InChIKey is HYONBGUHNSKMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S.HI/c1-18(2)24(21,22)15-9-8-14(23-15)16(20)17-10-13-19(3)11-6-4-5-7-12-19;/h8-9H,4-7,10-13H2,1-3H3;1H.
What are the key properties of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide?
5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide has a molecular weight of 485.39 g/mol, XLogP of -1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide iodide is sourced from PubChem (CID 24747087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).