2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide

C12H11Cl4NO3S — CID 21179828

IUPAC2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(N(c1ccccc1Cl)C1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl4NO3S/c13-9-3-1-2-4-10(9)17(11(18)12(14,15)16)8-5-6-21(19,20)7-8/h1-4,8H,5-7H2
InChIKeyIMBZCRNCKYGCOC-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.23
Rot. Bonds2

About 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide

2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 21179828) has the molecular formula C12H11Cl4NO3S and a molecular weight of 391.10 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID21179828
Molecular FormulaC12H11Cl4NO3S
Molecular Weight391.10 g/mol
Exact Mass388.92
IUPAC Name2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(N(c1ccccc1Cl)C1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl4NO3S/c13-9-3-1-2-4-10(9)17(11(18)12(14,15)16)8-5-6-21(19,20)7-8/h1-4,8H,5-7H2
InChIKeyIMBZCRNCKYGCOC-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N-(2,3-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 21179831
N-(3-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 5084050
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
CID 99976451
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-pyridin-2-ylacetamide
CID 46398621
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21179814

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 21179828) is 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(N(c1ccccc1Cl)C1CCS(=O)(=O)C1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is IMBZCRNCKYGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl4NO3S/c13-9-3-1-2-4-10(9)17(11(18)12(14,15)16)8-5-6-21(19,20)7-8/h1-4,8H,5-7H2.
What are the key properties of 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 391.10 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 21179828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).