N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C14H16F2N2O5S — CID 8894928

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16F2N2O5S/c1-18(10-4-5-24(20,21)8-10)7-13(19)17-9-2-3-11-12(6-9)23-14(15,16)22-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyIEEAMJCZWGMQQI-JTQLQIEISA-N
MW362.35 g/mol
LogP1.07
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 8894928) has the molecular formula C14H16F2N2O5S and a molecular weight of 362.35 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID8894928
Molecular FormulaC14H16F2N2O5S
Molecular Weight362.35 g/mol
Exact Mass362.07
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16F2N2O5S/c1-18(10-4-5-24(20,21)8-10)7-13(19)17-9-2-3-11-12(6-9)23-14(15,16)22-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyIEEAMJCZWGMQQI-JTQLQIEISA-N
XLogP1.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-methyl-1-benzofuran-5-yl)acetamide
CID 124848485
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-quinolin-6-ylacetamide
CID 95279452

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 8894928) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is IEEAMJCZWGMQQI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F2N2O5S/c1-18(10-4-5-24(20,21)8-10)7-13(19)17-9-2-3-11-12(6-9)23-14(15,16)22-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 362.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 8894928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).