N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide

C13H24N2O2S — CID 54903059

IUPACN-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1CC2CC=CC21)S(C)(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-3-15(18(2,16)17)9-5-8-14-13-10-11-6-4-7-12(11)13/h4,7,11-14H,3,5-6,8-10H2,1-2H3
InChIKeyDSJVLUQLIDGFPS-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.21
Rot. Bonds7

About N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide

N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide (PubChem CID 54903059) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide
PubChem CID54903059
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1CC2CC=CC21)S(C)(=O)=O
InChIInChI=1S/C13H24N2O2S/c1-3-15(18(2,16)17)9-5-8-14-13-10-11-6-4-7-12(11)13/h4,7,11-14H,3,5-6,8-10H2,1-2H3
InChIKeyDSJVLUQLIDGFPS-UHFFFAOYSA-N
XLogP1.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide 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-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide (CID 54903059) is N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide is CCN(CCCNC1CC2CC=CC21)S(C)(=O)=O.
What is the InChIKey of N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide?
The InChIKey is DSJVLUQLIDGFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-15(18(2,16)17)9-5-8-14-13-10-11-6-4-7-12(11)13/h4,7,11-14H,3,5-6,8-10H2,1-2H3.
What are the key properties of N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide?
N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide has a molecular weight of 272.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-bicyclo[3.2.0]hept-3-enylamino)propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 54903059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).