N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide

C14H20N2O3S — CID 104517302

IUPACN-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
SMILESNc1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H20N2O3S/c15-12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20(13,18)19/h4-7,13H,1-3,8-10,15H2,(H,16,17)
InChIKeyAQPHCHPGAFGQCN-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.89
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide

N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104517302) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104517302
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
SMILESNc1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H20N2O3S/c15-12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20(13,18)19/h4-7,13H,1-3,8-10,15H2,(H,16,17)
InChIKeyAQPHCHPGAFGQCN-UHFFFAOYSA-N
XLogP0.89
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
N-[2-(4-aminophenyl)ethyl]cyclohexanecarboxamide;hydrochloride
CID 119260663
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-[2-(4-aminophenyl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 81479001
N-[2-(4-aminophenyl)ethyl]-2-cyclobutylacetamide
CID 113265633
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
CID 104517158
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
N-(4-aminophenyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104517341
N-[2-(4-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
CID 81325244
N-[2-(4-aminophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 119548242
CID 23389090
CID 23389090

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide (CID 104517302) is N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide is Nc1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is AQPHCHPGAFGQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-12-6-4-11(5-7-12)8-9-16-14(17)13-3-1-2-10-20(13,18)19/h4-7,13H,1-3,8-10,15H2,(H,16,17).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide?
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).