N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

C12H16N2O3S — CID 55163078

IUPACN-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H16N2O3S/c13-10-1-3-11(4-2-10)14-12(15)7-9-5-6-18(16,17)8-9/h1-4,9H,5-8,13H2,(H,14,15)
InChIKeyGETHWFPHMTZHCB-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.03
Rot. Bonds3

About N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 55163078) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID55163078
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H16N2O3S/c13-10-1-3-11(4-2-10)14-12(15)7-9-5-6-18(16,17)8-9/h1-4,9H,5-8,13H2,(H,14,15)
InChIKeyGETHWFPHMTZHCB-UHFFFAOYSA-N
XLogP1.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.03
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'}

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Related Compounds

4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 7223083
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 55163078) is N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is Nc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is GETHWFPHMTZHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-10-1-3-11(4-2-10)14-12(15)7-9-5-6-18(16,17)8-9/h1-4,9H,5-8,13H2,(H,14,15).
What are the key properties of N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 268.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 55163078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).