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

C15H21NO5S — CID 71898156

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
SMILESCOc1ccccc1OCCC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO5S/c1-20-13-4-2-3-5-14(13)21-8-6-15(17)16-10-12-7-9-22(18,19)11-12/h2-5,12H,6-11H2,1H3,(H,16,17)
InChIKeyVPYHVQTZOHPCSI-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.01
Rot. Bonds7

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

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide (PubChem CID 71898156) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
PubChem CID71898156
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
SMILESCOc1ccccc1OCCC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO5S/c1-20-13-4-2-3-5-14(13)21-8-6-15(17)16-10-12-7-9-22(18,19)11-12/h2-5,12H,6-11H2,1H3,(H,16,17)
InChIKeyVPYHVQTZOHPCSI-UHFFFAOYSA-N
XLogP1.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
N-(cyclohexylmethyl)-2-(2-methoxyphenoxy)acetamide
CID 2083257
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide (CID 71898156) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide is COc1ccccc1OCCC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide?
The InChIKey is VPYHVQTZOHPCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-20-13-4-2-3-5-14(13)21-8-6-15(17)16-10-12-7-9-22(18,19)11-12/h2-5,12H,6-11H2,1H3,(H,16,17).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide has a molecular weight of 327.40 g/mol, XLogP of 1.01, 7 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)methyl]-3-(2-methoxyphenoxy)propanamide is sourced from PubChem (CID 71898156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).