N-benzyl-2-(octylamino)ethanesulfonamide

C17H30N2O2S — CID 45479985

IUPACN-benzyl-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-18-14-15-22(20,21)19-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3
InChIKeyOSVATJURMVURGO-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.06
Rot. Bonds13

About N-benzyl-2-(octylamino)ethanesulfonamide

N-benzyl-2-(octylamino)ethanesulfonamide (PubChem CID 45479985) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N-benzyl-2-(octylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-(octylamino)ethanesulfonamide
PubChem CID45479985
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC NameN-benzyl-2-(octylamino)ethanesulfonamide
SMILESCCCCCCCCNCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-18-14-15-22(20,21)19-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3
InChIKeyOSVATJURMVURGO-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.06
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

4-[1-(Methylamino)ethyl]benzene-1-sulfonamide
CID 4961836
4-(Aminomethyl)benzenemethanesulfonamide
CID 9167228
N-benzylmethanesulfonamide
CID 235490
N-(4-phenylbutyl)ethanesulfonamide
CID 2179616
N-(3-phenylpropyl)ethanesulfonamide
CID 2167095
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzenesulfonamide
CID 44411626
N-(1-Phenylethyl)methanesulfonamide
CID 380740
1-(2-(aminomethyl)phenyl)-N-methylmethanesulfonamide
CID 9106618
2-[(3-Methylphenyl)methylazaniumyl]ethanesulfonate
CID 72200946
Cmpda
CID 9969799
4-[2-(Benzylamino)ethyl]benzenesulfonamide
CID 4718084
4-[2-[(4-Methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718087

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(octylamino)ethanesulfonamide?
The IUPAC name of N-benzyl-2-(octylamino)ethanesulfonamide (CID 45479985) is N-benzyl-2-(octylamino)ethanesulfonamide.
What is the SMILES notation for N-benzyl-2-(octylamino)ethanesulfonamide?
The canonical SMILES for N-benzyl-2-(octylamino)ethanesulfonamide is CCCCCCCCNCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(octylamino)ethanesulfonamide?
The InChIKey is OSVATJURMVURGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-2-3-4-5-6-10-13-18-14-15-22(20,21)19-16-17-11-8-7-9-12-17/h7-9,11-12,18-19H,2-6,10,13-16H2,1H3.
What are the key properties of N-benzyl-2-(octylamino)ethanesulfonamide?
N-benzyl-2-(octylamino)ethanesulfonamide has a molecular weight of 326.51 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(octylamino)ethanesulfonamide is sourced from PubChem (CID 45479985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).