2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide

C24H23F3N2O3S2 — CID 3285533

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C24H23F3N2O3S2/c25-24(26,27)20-10-7-11-21(16-20)29(34(31,32)22-12-5-2-6-13-22)17-23(30)28-14-15-33-18-19-8-3-1-4-9-19/h1-13,16H,14-15,17-18H2,(H,28,30)
InChIKeyOEFVSKPQIYNSEX-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.95
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide (PubChem CID 3285533) has the molecular formula C24H23F3N2O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
PubChem CID3285533
Molecular FormulaC24H23F3N2O3S2
Molecular Weight508.59 g/mol
Exact Mass508.11
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C24H23F3N2O3S2/c25-24(26,27)20-10-7-11-21(16-20)29(34(31,32)22-12-5-2-6-13-22)17-23(30)28-14-15-33-18-19-8-3-1-4-9-19/h1-13,16H,14-15,17-18H2,(H,28,30)
InChIKeyOEFVSKPQIYNSEX-UHFFFAOYSA-N
XLogP4.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034952
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892636
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30204334
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 2889686
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901241
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43893559

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide (CID 3285533) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide?
The InChIKey is OEFVSKPQIYNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S2/c25-24(26,27)20-10-7-11-21(16-20)29(34(31,32)22-12-5-2-6-13-22)17-23(30)28-14-15-33-18-19-8-3-1-4-9-19/h1-13,16H,14-15,17-18H2,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide has a molecular weight of 508.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide is sourced from PubChem (CID 3285533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).