2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

C13H16ClNO4S — CID 46581771

IUPAC2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9(19-12-5-3-2-4-11(12)14)13(16)15-10-6-7-20(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)
InChIKeyOQGYCRIOVZMGGI-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.41
Rot. Bonds4

About 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 46581771) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID46581771
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9(19-12-5-3-2-4-11(12)14)13(16)15-10-6-7-20(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)
InChIKeyOQGYCRIOVZMGGI-UHFFFAOYSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
2-(2-chlorophenoxy)-N-piperidin-4-ylpropanamide
CID 119387688
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
2-(2-chloro-5-methylphenoxy)-N-(1,1-dioxothian-4-yl)propanamide
CID 146122600
2-(2-chlorophenoxy)-N-pyrrolidin-3-ylpropanamide
CID 119451437
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
(2R)-2-(2-chlorophenoxy)-N-[(3R)-1-cyclopropylpyrrolidin-3-yl]propanamide
CID 94797430
(2R)-2-(2-chlorophenoxy)-N-[(2R,6R)-2,6-dimethyloxan-4-yl]propanamide
CID 97252685

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 46581771) is 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccccc1Cl)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is OQGYCRIOVZMGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9(19-12-5-3-2-4-11(12)14)13(16)15-10-6-7-20(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 317.79 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-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 46581771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).