N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide

C13H25N3O2S — CID 70599655

IUPACN-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide
SMILESCCN(CC)C1C=CC(N)(C(C)NS(C)(=O)=O)C=C1
InChIInChI=1S/C13H25N3O2S/c1-5-16(6-2)12-7-9-13(14,10-8-12)11(3)15-19(4,17)18/h7-12,15H,5-6,14H2,1-4H3
InChIKeyQWLFGILUSBJMLP-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.46
Rot. Bonds6

About N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide

N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide (PubChem CID 70599655) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide
PubChem CID70599655
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide
SMILESCCN(CC)C1C=CC(N)(C(C)NS(C)(=O)=O)C=C1
InChIInChI=1S/C13H25N3O2S/c1-5-16(6-2)12-7-9-13(14,10-8-12)11(3)15-19(4,17)18/h7-12,15H,5-6,14H2,1-4H3
InChIKeyQWLFGILUSBJMLP-UHFFFAOYSA-N
XLogP0.46
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide 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-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide (CID 70599655) is N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide is CCN(CC)C1C=CC(N)(C(C)NS(C)(=O)=O)C=C1.
What is the InChIKey of N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide?
The InChIKey is QWLFGILUSBJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-16(6-2)12-7-9-13(14,10-8-12)11(3)15-19(4,17)18/h7-12,15H,5-6,14H2,1-4H3.
What are the key properties of N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide?
N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide has a molecular weight of 287.43 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-amino-4-(diethylamino)cyclohexa-2,5-dien-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 70599655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).