N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide

C22H48N2O4S2 — CID 20789899

IUPACN-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCC(C)CNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C22H48N2O4S2/c1-4-6-8-10-12-14-19-29(25,26)23-18-16-17-22(3)21-24-30(27,28)20-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3
InChIKeyOGKFVMMWUGPGEI-UHFFFAOYSA-N
MW468.77 g/mol
LogP4.96
Rot. Bonds22

About N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide

N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide (PubChem CID 20789899) has the molecular formula C22H48N2O4S2 and a molecular weight of 468.77 g/mol. Its IUPAC name is N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide
PubChem CID20789899
Molecular FormulaC22H48N2O4S2
Molecular Weight468.77 g/mol
Exact Mass468.31
IUPAC NameN-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCCCC(C)CNS(=O)(=O)CCCCCCCC
InChIInChI=1S/C22H48N2O4S2/c1-4-6-8-10-12-14-19-29(25,26)23-18-16-17-22(3)21-24-30(27,28)20-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3
InChIKeyOGKFVMMWUGPGEI-UHFFFAOYSA-N
XLogP4.96
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide?
The IUPAC name of N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide (CID 20789899) is N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide.
What is the SMILES notation for N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide?
The canonical SMILES for N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCCCC(C)CNS(=O)(=O)CCCCCCCC.
What is the InChIKey of N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide?
The InChIKey is OGKFVMMWUGPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O4S2/c1-4-6-8-10-12-14-19-29(25,26)23-18-16-17-22(3)21-24-30(27,28)20-15-13-11-9-7-5-2/h22-24H,4-21H2,1-3H3.
What are the key properties of N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide?
N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide has a molecular weight of 468.77 g/mol, XLogP of 4.96, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-(octylsulfonylamino)pentyl]octane-1-sulfonamide is sourced from PubChem (CID 20789899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).