N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide

C13H18N2O4S — CID 64913579

IUPACN-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESNc1ccccc1OCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c14-11-3-1-2-4-12(11)19-7-6-15-13(16)10-5-8-20(17,18)9-10/h1-4,10H,5-9,14H2,(H,15,16)
InChIKeyWQYIBQAMGIFTSQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.20
Rot. Bonds5

About N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide

N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64913579) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64913579
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESNc1ccccc1OCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c14-11-3-1-2-4-12(11)19-7-6-15-13(16)10-5-8-20(17,18)9-10/h1-4,10H,5-9,14H2,(H,15,16)
InChIKeyWQYIBQAMGIFTSQ-UHFFFAOYSA-N
XLogP0.20
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminophenoxy)ethyl]oxane-4-carboxamide
CID 62907038
1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide
CID 55803512
2-(2-aminophenoxy)ethylcarbamic acid
CID 70087941
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-[2-(2-methylphenoxy)ethyl]cyclobutanecarboxamide
CID 113099100
1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
CID 55689181
N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 74238584
N-[2-(2-methoxyethylamino)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 82994785
N-[2-(2-aminophenoxy)ethyl]-3,5-dihydroxybenzamide
CID 107702196
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119742919

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 64913579) is N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide is Nc1ccccc1OCCNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is WQYIBQAMGIFTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-11-3-1-2-4-12(11)19-7-6-15-13(16)10-5-8-20(17,18)9-10/h1-4,10H,5-9,14H2,(H,15,16).
What are the key properties of N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64913579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).