1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane

C22H50N4O4S2 — CID 88980124

IUPAC1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane
SMILESCCCCN(CCCC)CCCNS(=O)(=O)S(=O)(=O)NCCCN(CCCC)CCCC
InChIInChI=1S/C22H50N4O4S2/c1-5-9-17-25(18-10-6-2)21-13-15-23-31(27,28)32(29,30)24-16-14-22-26(19-11-7-3)20-12-8-4/h23-24H,5-22H2,1-4H3
InChIKeyYYXYKGDHQOZIPI-UHFFFAOYSA-N
MW498.80 g/mol
LogP3.32
Rot. Bonds23

About 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane

1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane (PubChem CID 88980124) has the molecular formula C22H50N4O4S2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane.

Molecular Properties

Compound Name1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane
PubChem CID88980124
Molecular FormulaC22H50N4O4S2
Molecular Weight498.80 g/mol
Exact Mass498.33
IUPAC Name1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane
SMILESCCCCN(CCCC)CCCNS(=O)(=O)S(=O)(=O)NCCCN(CCCC)CCCC
InChIInChI=1S/C22H50N4O4S2/c1-5-9-17-25(18-10-6-2)21-13-15-23-31(27,28)32(29,30)24-16-14-22-26(19-11-7-3)20-12-8-4/h23-24H,5-22H2,1-4H3
InChIKeyYYXYKGDHQOZIPI-UHFFFAOYSA-N
XLogP3.32
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane?
The IUPAC name of 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane (CID 88980124) is 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane.
What is the SMILES notation for 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane?
The canonical SMILES for 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane is CCCCN(CCCC)CCCNS(=O)(=O)S(=O)(=O)NCCCN(CCCC)CCCC.
What is the InChIKey of 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane?
The InChIKey is YYXYKGDHQOZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N4O4S2/c1-5-9-17-25(18-10-6-2)21-13-15-23-31(27,28)32(29,30)24-16-14-22-26(19-11-7-3)20-12-8-4/h23-24H,5-22H2,1-4H3.
What are the key properties of 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane?
1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane has a molecular weight of 498.80 g/mol, XLogP of 3.32, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-[3-[3-(dibutylamino)propylsulfamoylsulfonylamino]propyl]amino]butane is sourced from PubChem (CID 88980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).