4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide

C9H18N4O2S — CID 139944583

IUPAC4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cnc(CCCCN)c1
InChIInChI=1S/C9H18N4O2S/c1-12(2)16(14,15)13-7-9(11-8-13)5-3-4-6-10/h7-8H,3-6,10H2,1-2H3
InChIKeyOZJKEXCUBHWJAE-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.18
Rot. Bonds6

About 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide

4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 139944583) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide
PubChem CID139944583
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1cnc(CCCCN)c1
InChIInChI=1S/C9H18N4O2S/c1-12(2)16(14,15)13-7-9(11-8-13)5-3-4-6-10/h7-8H,3-6,10H2,1-2H3
InChIKeyOZJKEXCUBHWJAE-UHFFFAOYSA-N
XLogP-0.18
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide (CID 139944583) is 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide is CN(C)S(=O)(=O)n1cnc(CCCCN)c1.
What is the InChIKey of 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is OZJKEXCUBHWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-12(2)16(14,15)13-7-9(11-8-13)5-3-4-6-10/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide?
4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 139944583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).