2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C15H22N2O3S — CID 106591044

IUPAC2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)c1cccc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c1-3-17(14-7-8-21(19,20)10-14)15(18)11(2)12-5-4-6-13(16)9-12/h4-6,9,11,14H,3,7-8,10,16H2,1-2H3
InChIKeyHCXTWJFJWNOPMU-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.41
Rot. Bonds4

About 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 106591044) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID106591044
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)c1cccc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c1-3-17(14-7-8-21(19,20)10-14)15(18)11(2)12-5-4-6-13(16)9-12/h4-6,9,11,14H,3,7-8,10,16H2,1-2H3
InChIKeyHCXTWJFJWNOPMU-UHFFFAOYSA-N
XLogP1.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
CID 108526478
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 106591175
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
2-(3-aminophenyl)-N-(cyclobutylmethyl)-N-ethylpropanamide
CID 107396898
2-(3-aminophenyl)-N-cyclopropyl-N-(furan-2-ylmethyl)propanamide
CID 106591052
2-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylbutanamide
CID 110300976
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
(2R)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27097498
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 106591044) is 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)C(C)c1cccc(N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is HCXTWJFJWNOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-17(14-7-8-21(19,20)10-14)15(18)11(2)12-5-4-6-13(16)9-12/h4-6,9,11,14H,3,7-8,10,16H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 310.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 106591044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).