N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide

C22H48N2O5S2 — CID 20789903

IUPACN-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCOCCCNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C22H48N2O5S2/c1-3-5-7-9-11-13-21-30(25,26)23-17-15-19-29-20-16-18-24-31(27,28)22-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyCOIXXLLICXTRLL-UHFFFAOYSA-N
MW484.77 g/mol
LogP4.34
Rot. Bonds24

About N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide

N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide (PubChem CID 20789903) has the molecular formula C22H48N2O5S2 and a molecular weight of 484.77 g/mol. Its IUPAC name is N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide
PubChem CID20789903
Molecular FormulaC22H48N2O5S2
Molecular Weight484.77 g/mol
Exact Mass484.30
IUPAC NameN-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCOCCCNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C22H48N2O5S2/c1-3-5-7-9-11-13-21-30(25,26)23-17-15-19-29-20-16-18-24-31(27,28)22-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyCOIXXLLICXTRLL-UHFFFAOYSA-N
XLogP4.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 54.34
H-Bond Donors ≤ 52
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 N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide?
The IUPAC name of N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide (CID 20789903) is N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide?
The canonical SMILES for N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCCCOCCCNS(=O)(=O)CCCCCCCC.
What is the InChIKey of N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide?
The InChIKey is COIXXLLICXTRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O5S2/c1-3-5-7-9-11-13-21-30(25,26)23-17-15-19-29-20-16-18-24-31(27,28)22-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide?
N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide has a molecular weight of 484.77 g/mol, XLogP of 4.34, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(octylsulfonylamino)propoxy]propyl]octane-1-sulfonamide is sourced from PubChem (CID 20789903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).