2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide

C12H14ClNO3S — CID 43245495

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
SMILESO=C(NC1CCS(=O)(=O)C1)C(Cl)c1ccccc1
InChIInChI=1S/C12H14ClNO3S/c13-11(9-4-2-1-3-5-9)12(15)14-10-6-7-18(16,17)8-10/h1-5,10-11H,6-8H2,(H,14,15)
InChIKeyRLGQGLDVVVOJPH-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.27
Rot. Bonds3

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide (PubChem CID 43245495) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
PubChem CID43245495
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
SMILESO=C(NC1CCS(=O)(=O)C1)C(Cl)c1ccccc1
InChIInChI=1S/C12H14ClNO3S/c13-11(9-4-2-1-3-5-9)12(15)14-10-6-7-18(16,17)8-10/h1-5,10-11H,6-8H2,(H,14,15)
InChIKeyRLGQGLDVVVOJPH-UHFFFAOYSA-N
XLogP1.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride
CID 119670194
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 97266135
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 51929199
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide (CID 43245495) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide is O=C(NC1CCS(=O)(=O)C1)C(Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide?
The InChIKey is RLGQGLDVVVOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-11(9-4-2-1-3-5-9)12(15)14-10-6-7-18(16,17)8-10/h1-5,10-11H,6-8H2,(H,14,15).
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide has a molecular weight of 287.77 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide is sourced from PubChem (CID 43245495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).