2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide

C13H12Cl3NO3S — CID 21179846

IUPAC2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C(=O)C(Cl)(Cl)Cl)C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H12Cl3NO3S/c1-9-4-2-3-5-11(9)17(12(18)13(14,15)16)10-6-7-21(19,20)8-10/h2-7,10H,8H2,1H3
InChIKeyCLEQROHIKJJXIY-UHFFFAOYSA-N
MW368.67 g/mol
LogP3.01
Rot. Bonds2

About 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide

2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide (PubChem CID 21179846) has the molecular formula C13H12Cl3NO3S and a molecular weight of 368.67 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide
PubChem CID21179846
Molecular FormulaC13H12Cl3NO3S
Molecular Weight368.67 g/mol
Exact Mass366.96
IUPAC Name2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C(=O)C(Cl)(Cl)Cl)C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H12Cl3NO3S/c1-9-4-2-3-5-11(9)17(12(18)13(14,15)16)10-6-7-21(19,20)8-10/h2-7,10H,8H2,1H3
InChIKeyCLEQROHIKJJXIY-UHFFFAOYSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 53.01
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

N-(2,3-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 1306058
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide
CID 1415248
ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate
CID 21179857
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide
CID 40505440
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenyl-2-(trifluoromethyl)benzamide
CID 40505646
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-2-(trifluoromethyl)benzamide
CID 43954742
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide (CID 21179846) is 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1N(C(=O)C(Cl)(Cl)Cl)C1C=CS(=O)(=O)C1.
What is the InChIKey of 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is CLEQROHIKJJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO3S/c1-9-4-2-3-5-11(9)17(12(18)13(14,15)16)10-6-7-21(19,20)8-10/h2-7,10H,8H2,1H3.
What are the key properties of 2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide?
2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 368.67 g/mol, XLogP of 3.01, 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-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 21179846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).