N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C20H23F3N2O3S2 — CID 9498417

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23F3N2O3S2/c1-15-5-3-6-16(11-15)14-29-10-9-24-19(26)13-25(30(2,27)28)18-8-4-7-17(12-18)20(21,22)23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyOBFZPFLDKXGBDZ-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.83
Rot. Bonds9

About N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 9498417) has the molecular formula C20H23F3N2O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID9498417
Molecular FormulaC20H23F3N2O3S2
Molecular Weight460.54 g/mol
Exact Mass460.11
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23F3N2O3S2/c1-15-5-3-6-16(11-15)14-29-10-9-24-19(26)13-25(30(2,27)28)18-8-4-7-17(12-18)20(21,22)23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)
InChIKeyOBFZPFLDKXGBDZ-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 9498417) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1cccc(CSCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is OBFZPFLDKXGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S2/c1-15-5-3-6-16(11-15)14-29-10-9-24-19(26)13-25(30(2,27)28)18-8-4-7-17(12-18)20(21,22)23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 460.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 9498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).