N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine

C9H13NO2S — CID 175816306

IUPACN-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=CC=CC(=S(=O)=O)C1
InChIInChI=1S/C9H13NO2S/c1-2-10-7-8-4-3-5-9(6-8)13(11)12/h3-5,10H,2,6-7H2,1H3
InChIKeyYLBBIHZOLGWCJB-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.53
Rot. Bonds3

About N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine

N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine (PubChem CID 175816306) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
PubChem CID175816306
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC NameN-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=CC=CC(=S(=O)=O)C1
InChIInChI=1S/C9H13NO2S/c1-2-10-7-8-4-3-5-9(6-8)13(11)12/h3-5,10H,2,6-7H2,1H3
InChIKeyYLBBIHZOLGWCJB-UHFFFAOYSA-N
XLogP0.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine 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-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The IUPAC name of N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine (CID 175816306) is N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine is CCNCC1=CC=CC(=S(=O)=O)C1.
What is the InChIKey of N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The InChIKey is YLBBIHZOLGWCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-10-7-8-4-3-5-9(6-8)13(11)12/h3-5,10H,2,6-7H2,1H3.
What are the key properties of N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine?
N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine has a molecular weight of 199.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-sulfonylcyclohexa-1,3-dien-1-yl)methyl]ethanamine is sourced from PubChem (CID 175816306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).