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

C14H19NO5S — CID 2908716

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
SMILESCOc1ccccc1OC(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-10(20-13-6-4-3-5-12(13)19-2)14(16)15-11-7-8-21(17,18)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16)
InChIKeyJPTZUPQZBMEEBB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.77
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide (PubChem CID 2908716) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
PubChem CID2908716
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
SMILESCOc1ccccc1OC(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-10(20-13-6-4-3-5-12(13)19-2)14(16)15-11-7-8-21(17,18)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16)
InChIKeyJPTZUPQZBMEEBB-UHFFFAOYSA-N
XLogP0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
(2S)-N-cyclopentyl-2-(2-methoxyphenoxy)propanamide
CID 42082135
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735948
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249253
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide (CID 2908716) is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide is COc1ccccc1OC(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide?
The InChIKey is JPTZUPQZBMEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(20-13-6-4-3-5-12(13)19-2)14(16)15-11-7-8-21(17,18)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide has a molecular weight of 313.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide is sourced from PubChem (CID 2908716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).