N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide

C14H19NO5S — CID 7259865

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-15(11-7-8-21(17,18)10-11)14(16)9-20-13-5-3-12(19-2)4-6-13/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyGGLCKKHXWAVUPW-NSHDSACASA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide (PubChem CID 7259865) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
PubChem CID7259865
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-15(11-7-8-21(17,18)10-11)14(16)9-20-13-5-3-12(19-2)4-6-13/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyGGLCKKHXWAVUPW-NSHDSACASA-N
XLogP0.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40798409
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide (CID 7259865) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide is COc1ccc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide?
The InChIKey is GGLCKKHXWAVUPW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(11-7-8-21(17,18)10-11)14(16)9-20-13-5-3-12(19-2)4-6-13/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide has a molecular weight of 313.38 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide is sourced from PubChem (CID 7259865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).