N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

C19H19ClF3NO3S2 — CID 67991867

IUPACN-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO3S2/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyHHJVAIYCMUZCIV-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.82
Rot. Bonds7

About N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 67991867) has the molecular formula C19H19ClF3NO3S2 and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID67991867
Molecular FormulaC19H19ClF3NO3S2
Molecular Weight465.95 g/mol
Exact Mass465.04
IUPAC NameN-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO3S2/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyHHJVAIYCMUZCIV-UHFFFAOYSA-N
XLogP4.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.82
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-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 67991867) is N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is HHJVAIYCMUZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3S2/c1-18(2,17(25)24-11-12-28-16-6-4-3-5-15(16)20)29(26,27)14-9-7-13(8-10-14)19(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 465.95 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 67991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).