N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide

C26H56N2O7S2 — CID 20789901

IUPACN-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCOCCOCCOCCCNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C26H56N2O7S2/c1-3-5-7-9-11-13-25-36(29,30)27-17-15-19-33-21-23-35-24-22-34-20-16-18-28-37(31,32)26-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyBSSUBOHMEVVADD-UHFFFAOYSA-N
MW572.88 g/mol
LogP4.38
Rot. Bonds30

About N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide

N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide (PubChem CID 20789901) has the molecular formula C26H56N2O7S2 and a molecular weight of 572.88 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide
PubChem CID20789901
Molecular FormulaC26H56N2O7S2
Molecular Weight572.88 g/mol
Exact Mass572.35
IUPAC NameN-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCOCCOCCOCCCNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C26H56N2O7S2/c1-3-5-7-9-11-13-25-36(29,30)27-17-15-19-33-21-23-35-24-22-34-20-16-18-28-37(31,32)26-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyBSSUBOHMEVVADD-UHFFFAOYSA-N
XLogP4.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide?
The IUPAC name of N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide (CID 20789901) is N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCCCOCCOCCOCCCNS(=O)(=O)CCCCCCCC.
What is the InChIKey of N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide?
The InChIKey is BSSUBOHMEVVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N2O7S2/c1-3-5-7-9-11-13-25-36(29,30)27-17-15-19-33-21-23-35-24-22-34-20-16-18-28-37(31,32)26-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide?
N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide has a molecular weight of 572.88 g/mol, XLogP of 4.38, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-(octylsulfonylamino)propoxy]ethoxy]ethoxy]propyl]octane-1-sulfonamide is sourced from PubChem (CID 20789901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).