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

C21H24ClF3N2O3S2 — CID 30223575

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24ClF3N2O3S2/c1-15-5-3-6-16(11-15)14-31-10-4-9-26-20(28)13-27(32(2,29)30)17-7-8-19(22)18(12-17)21(23,24)25/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,26,28)
InChIKeyFLBPLIUQAOGTFI-UHFFFAOYSA-N
MW509.02 g/mol
LogP4.87
Rot. Bonds10

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

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30223575) has the molecular formula C21H24ClF3N2O3S2 and a molecular weight of 509.02 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30223575
Molecular FormulaC21H24ClF3N2O3S2
Molecular Weight509.02 g/mol
Exact Mass508.09
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24ClF3N2O3S2/c1-15-5-3-6-16(11-15)14-31-10-4-9-26-20(28)13-27(32(2,29)30)17-7-8-19(22)18(12-17)21(23,24)25/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,26,28)
InChIKeyFLBPLIUQAOGTFI-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 54.87
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-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43895084
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43896104
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223677
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30223544
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125104818
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132689912
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30223575) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(CSCCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is FLBPLIUQAOGTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3S2/c1-15-5-3-6-16(11-15)14-31-10-4-9-26-20(28)13-27(32(2,29)30)17-7-8-19(22)18(12-17)21(23,24)25/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 509.02 g/mol, XLogP of 4.87, 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-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30223575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).