N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide

C22H20F3NO4S2 — CID 159347975

IUPACN-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide
SMILESCCONS(=O)(=O)c1ccc(-c2ccsc2)c(CC(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3NO4S2/c1-2-30-26-32(28,29)20-6-7-21(16-8-9-31-14-16)17(13-20)12-19(27)11-15-4-3-5-18(10-15)22(23,24)25/h3-10,13-14,26H,2,11-12H2,1H3
InChIKeyLGYRQUFUOCTECX-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.02
Rot. Bonds9

About N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide

N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide (PubChem CID 159347975) has the molecular formula C22H20F3NO4S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide
PubChem CID159347975
Molecular FormulaC22H20F3NO4S2
Molecular Weight483.53 g/mol
Exact Mass483.08
IUPAC NameN-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide
SMILESCCONS(=O)(=O)c1ccc(-c2ccsc2)c(CC(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3NO4S2/c1-2-30-26-32(28,29)20-6-7-21(16-8-9-31-14-16)17(13-20)12-19(27)11-15-4-3-5-18(10-15)22(23,24)25/h3-10,13-14,26H,2,11-12H2,1H3
InChIKeyLGYRQUFUOCTECX-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide
CID 158395011
N-(oxetan-3-yl)-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide
CID 160708004
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
3-[3-(3-hydroxyphenyl)-2-oxopropyl]-4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 158141798
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
2-(3-amino-4-thiophen-3-ylphenyl)-N-cyclopropyl-2,2-difluoroacetamide;1-bromo-4-methylbenzene;N-cyclopropyl-2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetamide;N-cyclopropyl-2,2-difluoro-2-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylphenyl]acetamide;2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid;ethyl 2-(4-bromo-3-nitrophenyl)-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 161130174
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 90628002
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
1-(2-bromophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62829314

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide?
The IUPAC name of N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide (CID 159347975) is N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide.
What is the SMILES notation for N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide?
The canonical SMILES for N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide is CCONS(=O)(=O)c1ccc(-c2ccsc2)c(CC(=O)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide?
The InChIKey is LGYRQUFUOCTECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S2/c1-2-30-26-32(28,29)20-6-7-21(16-8-9-31-14-16)17(13-20)12-19(27)11-15-4-3-5-18(10-15)22(23,24)25/h3-10,13-14,26H,2,11-12H2,1H3.
What are the key properties of N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide?
N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide has a molecular weight of 483.53 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-thiophen-3-ylbenzenesulfonamide is sourced from PubChem (CID 159347975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).