N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

C15H20F2N2O3S — CID 51073903

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCC(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O3S/c1-10(11-3-4-13(16)14(17)7-11)18-15(20)8-19(2)12-5-6-23(21,22)9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyPVXFNFONZDSVIN-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.26
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide

N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (PubChem CID 51073903) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
PubChem CID51073903
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
SMILESCC(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O3S/c1-10(11-3-4-13(16)14(17)7-11)18-15(20)8-19(2)12-5-6-23(21,22)9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyPVXFNFONZDSVIN-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 47024784
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 129418914
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793246
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 17434804
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 99935705
N-[1-(4-chlorophenyl)ethyl]-2-[cycloheptyl(methyl)amino]acetamide
CID 55469245
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648817

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide (CID 51073903) is N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is CC(NC(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
The InChIKey is PVXFNFONZDSVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10(11-3-4-13(16)14(17)7-11)18-15(20)8-19(2)12-5-6-23(21,22)9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide?
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide has a molecular weight of 346.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide is sourced from PubChem (CID 51073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).