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

C16H28N3O4S+ — CID 1158983

IUPAC5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1
InChIInChI=1S/C16H27N3O4S/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/p+1
InChIKeyBPVQXVFBVWADRC-UHFFFAOYSA-O
MW358.48 g/mol
LogP1.28
Rot. Bonds6

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

5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide (PubChem CID 1158983) has the molecular formula C16H28N3O4S+ and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide
PubChem CID1158983
Molecular FormulaC16H28N3O4S+
Molecular Weight358.48 g/mol
Exact Mass358.18
IUPAC Name5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1
InChIInChI=1S/C16H27N3O4S/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/p+1
InChIKeyBPVQXVFBVWADRC-UHFFFAOYSA-O
XLogP1.28
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide (CID 1158983) is 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.
What is the InChIKey of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is BPVQXVFBVWADRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N3O4S/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/p+1.
What are the key properties of 5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide?
5-(dimethylsulfamoyl)-N-[2-(1-methylazepan-1-ium-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 1.28, 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 is sourced from PubChem (CID 1158983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).