N-octadecyl-2-(octadecylamino)ethanesulfonamide

C38H80N2O2S — CID 91691189

IUPACN-octadecyl-2-(octadecylamino)ethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNCCS(=O)(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-43(41,42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyJFAVKOFOMOZLNB-UHFFFAOYSA-N
MW629.14 g/mol
LogP12.02
Rot. Bonds38

About N-octadecyl-2-(octadecylamino)ethanesulfonamide

N-octadecyl-2-(octadecylamino)ethanesulfonamide (PubChem CID 91691189) has the molecular formula C38H80N2O2S and a molecular weight of 629.14 g/mol. Its IUPAC name is N-octadecyl-2-(octadecylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-octadecyl-2-(octadecylamino)ethanesulfonamide
PubChem CID91691189
Molecular FormulaC38H80N2O2S
Molecular Weight629.14 g/mol
Exact Mass628.59
IUPAC NameN-octadecyl-2-(octadecylamino)ethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNCCS(=O)(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-43(41,42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyJFAVKOFOMOZLNB-UHFFFAOYSA-N
XLogP12.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.14
LogP ≤ 512.02
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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Related Compounds

N-cyclohexyl-2-(octylamino)ethanesulfonamide
CID 45480036
N-(3-(4-(3-aminopropylamino)butylamino)propyl)dodecane-1-sulfonamide
CID 10181390
N-(3-(4-(3-aminopropylamino)butylamino)propyl)hexadecane-1-sulfonamide
CID 16109538
N-[3-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]propyl]amino]propyl]-1-octanesulfonamide
CID 16109541
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]dodecane-1-sulfonamide
CID 16109543
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]octadecane-1-sulfonamide
CID 16109545
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(octylsulfonylamino)propyl]amino]propyl]octane-1-sulfonamide
CID 16109557
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(dodecylsulfonylamino)propyl]amino]propyl]dodecane-1-sulfonamide
CID 16109559
N-[3-[3-(3-aminopropylamino)propylamino]propyl]dodecane-1-sulfonamide
CID 16109580
N-[2-[3-(2-aminoethylamino)propylamino]ethyl]dodecane-1-sulfonamide
CID 16109585
N-(3-(4-(3-aminopropylamino)butylamino)propyl)decane-1-sulfonamide
CID 16109598
N-(3-(4-(3-aminopropylamino)butylamino)propyl)octadecane-1-sulfonamide
CID 16109600

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-2-(octadecylamino)ethanesulfonamide?
The IUPAC name of N-octadecyl-2-(octadecylamino)ethanesulfonamide (CID 91691189) is N-octadecyl-2-(octadecylamino)ethanesulfonamide.
What is the SMILES notation for N-octadecyl-2-(octadecylamino)ethanesulfonamide?
The canonical SMILES for N-octadecyl-2-(octadecylamino)ethanesulfonamide is CCCCCCCCCCCCCCCCCCNCCS(=O)(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-octadecyl-2-(octadecylamino)ethanesulfonamide?
The InChIKey is JFAVKOFOMOZLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-43(41,42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3.
What are the key properties of N-octadecyl-2-(octadecylamino)ethanesulfonamide?
N-octadecyl-2-(octadecylamino)ethanesulfonamide has a molecular weight of 629.14 g/mol, XLogP of 12.02, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-2-(octadecylamino)ethanesulfonamide is sourced from PubChem (CID 91691189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).