N-octyl-2-(octylamino)ethanesulfonamide

C18H40N2O2S — CID 45480037

IUPACN-octyl-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCCCCCCCC
InChIInChI=1S/C18H40N2O2S/c1-3-5-7-9-11-13-15-19-17-18-23(21,22)20-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyDCRCHKPVLDARGM-UHFFFAOYSA-N
MW348.60 g/mol
LogP4.22
Rot. Bonds18

About N-octyl-2-(octylamino)ethanesulfonamide

N-octyl-2-(octylamino)ethanesulfonamide (PubChem CID 45480037) has the molecular formula C18H40N2O2S and a molecular weight of 348.60 g/mol. Its IUPAC name is N-octyl-2-(octylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-octyl-2-(octylamino)ethanesulfonamide
PubChem CID45480037
Molecular FormulaC18H40N2O2S
Molecular Weight348.60 g/mol
Exact Mass348.28
IUPAC NameN-octyl-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCCCCCCCC
InChIInChI=1S/C18H40N2O2S/c1-3-5-7-9-11-13-15-19-17-18-23(21,22)20-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyDCRCHKPVLDARGM-UHFFFAOYSA-N
XLogP4.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-octyl-2-(octylamino)ethanesulfonamide?
The IUPAC name of N-octyl-2-(octylamino)ethanesulfonamide (CID 45480037) is N-octyl-2-(octylamino)ethanesulfonamide.
What is the SMILES notation for N-octyl-2-(octylamino)ethanesulfonamide?
The canonical SMILES for N-octyl-2-(octylamino)ethanesulfonamide is CCCCCCCCNCCS(=O)(=O)NCCCCCCCC.
What is the InChIKey of N-octyl-2-(octylamino)ethanesulfonamide?
The InChIKey is DCRCHKPVLDARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O2S/c1-3-5-7-9-11-13-15-19-17-18-23(21,22)20-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of N-octyl-2-(octylamino)ethanesulfonamide?
N-octyl-2-(octylamino)ethanesulfonamide has a molecular weight of 348.60 g/mol, XLogP of 4.22, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2-(octylamino)ethanesulfonamide is sourced from PubChem (CID 45480037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).