2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C21H23NO5S — CID 24595012

IUPAC2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-15(21(24)22(2)18-12-13-28(25,26)14-18)27-19-10-8-17(9-11-19)20(23)16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3
InChIKeyZBIZYXKFHGCVKM-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.33
Rot. Bonds6

About 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 24595012) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID24595012
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-15(21(24)22(2)18-12-13-28(25,26)14-18)27-19-10-8-17(9-11-19)20(23)16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3
InChIKeyZBIZYXKFHGCVKM-UHFFFAOYSA-N
XLogP2.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
(2S)-N-(1,1-dioxothian-4-yl)-N-methyl-2-naphthalen-2-yloxypropanamide
CID 97123561
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
CID 51932805
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636661
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
CID 9445960
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-yloxyanilino)acetamide
CID 109001931
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060685
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 24595012) is 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is ZBIZYXKFHGCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(21(24)22(2)18-12-13-28(25,26)14-18)27-19-10-8-17(9-11-19)20(23)16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3.
What are the key properties of 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 401.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 24595012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).