3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride

C13H19ClN2O3S — CID 119670194

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride
SMILESCl.NCC(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-8-12(10-4-2-1-3-5-10)13(16)15-11-6-7-19(17,18)9-11;/h1-5,11-12H,6-9,14H2,(H,15,16);1H
InChIKeyXETKOGIBPREMNB-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.45
Rot. Bonds4

About 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride

3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride (PubChem CID 119670194) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride
PubChem CID119670194
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride
SMILESCl.NCC(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-8-12(10-4-2-1-3-5-10)13(16)15-11-6-7-19(17,18)9-11;/h1-5,11-12H,6-9,14H2,(H,15,16);1H
InChIKeyXETKOGIBPREMNB-UHFFFAOYSA-N
XLogP0.45
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 43245495
3-amino-N-(1-methylpiperidin-4-yl)-2-phenylpropanamide
CID 62877300
4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119776410
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
3-amino-N-(3-methylcyclobutyl)-2-phenylpropanamide
CID 113266937
3-amino-N-(oxolan-3-yl)-2-phenylpropanamide
CID 80717092
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
N-[(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 51929199
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride (CID 119670194) is 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride is Cl.NCC(C(=O)NC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride?
The InChIKey is XETKOGIBPREMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c14-8-12(10-4-2-1-3-5-10)13(16)15-11-6-7-19(17,18)9-11;/h1-5,11-12H,6-9,14H2,(H,15,16);1H.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride?
3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119670194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).