2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide

C20H21Cl2F3N2O3S2 — CID 43896104

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3N2O3S2/c1-32(29,30)27(15-7-8-18(22)16(11-15)20(23,24)25)12-19(28)26-9-4-10-31-13-14-5-2-3-6-17(14)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,26,28)
InChIKeyVFCWFMREKPAYQD-UHFFFAOYSA-N
MW529.43 g/mol
LogP5.22
Rot. Bonds10

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43896104) has the molecular formula C20H21Cl2F3N2O3S2 and a molecular weight of 529.43 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43896104
Molecular FormulaC20H21Cl2F3N2O3S2
Molecular Weight529.43 g/mol
Exact Mass528.03
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3N2O3S2/c1-32(29,30)27(15-7-8-18(22)16(11-15)20(23,24)25)12-19(28)26-9-4-10-31-13-14-5-2-3-6-17(14)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,26,28)
InChIKeyVFCWFMREKPAYQD-UHFFFAOYSA-N
XLogP5.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 55.22
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-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30223544
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223575
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034211
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30218506
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43895084
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219454
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43896104) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is VFCWFMREKPAYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O3S2/c1-32(29,30)27(15-7-8-18(22)16(11-15)20(23,24)25)12-19(28)26-9-4-10-31-13-14-5-2-3-6-17(14)21/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,26,28).
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 529.43 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43896104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).