N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C13H16ClFN2O3S — CID 9110326

IUPACN-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-17(10-4-5-21(19,20)8-10)7-13(18)16-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeySQGVUSFOXWJNHK-JTQLQIEISA-N
MW334.80 g/mol
LogP1.54
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 9110326) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID9110326
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClFN2O3S/c1-17(10-4-5-21(19,20)8-10)7-13(18)16-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeySQGVUSFOXWJNHK-JTQLQIEISA-N
XLogP1.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
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
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 43648575
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 9110326) is N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc(Cl)cc1F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is SQGVUSFOXWJNHK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-17(10-4-5-21(19,20)8-10)7-13(18)16-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 334.80 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 9110326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).