2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone

C16H23NO3S — CID 43227373

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CN(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-13-5-7-14(8-6-13)16(18)11-17(2)15-9-10-21(19,20)12-15/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQIBODTMGOBZLQF-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.94
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone (PubChem CID 43227373) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
PubChem CID43227373
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CN(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-13-5-7-14(8-6-13)16(18)11-17(2)15-9-10-21(19,20)12-15/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQIBODTMGOBZLQF-UHFFFAOYSA-N
XLogP1.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43234725
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227113
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethoxyphenyl)-2-oxoethyl]acetamide
CID 102566256
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
CID 134028550
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 78817153
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
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
CID 87013763

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone (CID 43227373) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CN(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone?
The InChIKey is QIBODTMGOBZLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-13-5-7-14(8-6-13)16(18)11-17(2)15-9-10-21(19,20)12-15/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone has a molecular weight of 309.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 43227373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).