N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide

C22H19Cl3F3NO3S2 — CID 118226754

IUPACN-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H19Cl3F3NO3S2/c1-2-34(31,32)12-20(30)29-10-14-4-3-13(5-19(14)25)15-9-21(33-11-15,22(26,27)28)16-6-17(23)8-18(24)7-16/h3-8,11H,2,9-10,12H2,1H3,(H,29,30)
InChIKeyOXPSNGYMKUKPLD-UHFFFAOYSA-N
MW572.89 g/mol
LogP6.63
Rot. Bonds7

About N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide

N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide (PubChem CID 118226754) has the molecular formula C22H19Cl3F3NO3S2 and a molecular weight of 572.89 g/mol. Its IUPAC name is N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide
PubChem CID118226754
Molecular FormulaC22H19Cl3F3NO3S2
Molecular Weight572.89 g/mol
Exact Mass570.98
IUPAC NameN-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H19Cl3F3NO3S2/c1-2-34(31,32)12-20(30)29-10-14-4-3-13(5-19(14)25)15-9-21(33-11-15,22(26,27)28)16-6-17(23)8-18(24)7-16/h3-8,11H,2,9-10,12H2,1H3,(H,29,30)
InChIKeyOXPSNGYMKUKPLD-UHFFFAOYSA-N
XLogP6.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 20968320
N-(2-chlorobenzyl)-3-[(2-fluorobenzyl)sulfonyl]propanamide
CID 4148310
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 20968376
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
CID 4139318
N-[(2-chlorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
CID 4139322
3-[(2-chlorophenyl)methylsulfonyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 4143060
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 4148311
3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 4324235
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 5122134
2-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 40167883
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide
CID 156601483

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide?
The IUPAC name of N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide (CID 118226754) is N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide.
What is the SMILES notation for N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide?
The canonical SMILES for N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide is CCS(=O)(=O)CC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide?
The InChIKey is OXPSNGYMKUKPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F3NO3S2/c1-2-34(31,32)12-20(30)29-10-14-4-3-13(5-19(14)25)15-9-21(33-11-15,22(26,27)28)16-6-17(23)8-18(24)7-16/h3-8,11H,2,9-10,12H2,1H3,(H,29,30).
What are the key properties of N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide?
N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide has a molecular weight of 572.89 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]methyl]-2-ethylsulfonylacetamide is sourced from PubChem (CID 118226754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).