N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H21ClF3NO4S2 — CID 59054474

IUPACN-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C28H21ClF3NO4S2/c1-2-39(36,37)20-12-10-17(11-13-20)14-24(34)33-25-16-22(18-6-5-7-19(15-18)28(30,31)32)27(38-25)26(35)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,33,34)
InChIKeyJOFIODQYDWCPRZ-UHFFFAOYSA-N
MW592.06 g/mol
LogP7.29
Rot. Bonds8

About N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 59054474) has the molecular formula C28H21ClF3NO4S2 and a molecular weight of 592.06 g/mol. Its IUPAC name is N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID59054474
Molecular FormulaC28H21ClF3NO4S2
Molecular Weight592.06 g/mol
Exact Mass591.06
IUPAC NameN-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C28H21ClF3NO4S2/c1-2-39(36,37)20-12-10-17(11-13-20)14-24(34)33-25-16-22(18-6-5-7-19(15-18)28(30,31)32)27(38-25)26(35)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,33,34)
InChIKeyJOFIODQYDWCPRZ-UHFFFAOYSA-N
XLogP7.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.06
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-chlorophenyl)-5-(2,6-dichlorophenoxy)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 88924704
2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 72548310
N-(4-benzoyl-3-phenylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285888
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[3-benzoyl-5-(2,4-dichlorophenyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71285899
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
2-(4-ethylsulfonylphenyl)-N-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283853
methyl 3-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]thiophene-2-carboxylate
CID 8928494
N-[3-[[4-chloro-5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]amino]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 141075222
N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 123823433
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 59054474) is N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)c(C(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is JOFIODQYDWCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3NO4S2/c1-2-39(36,37)20-12-10-17(11-13-20)14-24(34)33-25-16-22(18-6-5-7-19(15-18)28(30,31)32)27(38-25)26(35)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,33,34).
What are the key properties of N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 592.06 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 59054474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).