N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C21H24ClF3N2O4S2 — CID 24978697

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N2O4S2/c1-27(11-12-31-17-8-6-16(22)7-9-17)20(28)19(10-13-32-2)26-33(29,30)18-5-3-4-15(14-18)21(23,24)25/h3-9,14,19,26H,10-13H2,1-2H3
InChIKeySBZNFMMJOVRZBG-UHFFFAOYSA-N
MW525.01 g/mol
LogP4.30
Rot. Bonds11

About N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 24978697) has the molecular formula C21H24ClF3N2O4S2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID24978697
Molecular FormulaC21H24ClF3N2O4S2
Molecular Weight525.01 g/mol
Exact Mass524.08
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N2O4S2/c1-27(11-12-31-17-8-6-16(22)7-9-17)20(28)19(10-13-32-2)26-33(29,30)18-5-3-4-15(14-18)21(23,24)25/h3-9,14,19,26H,10-13H2,1-2H3
InChIKeySBZNFMMJOVRZBG-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 24978697) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is SBZNFMMJOVRZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4S2/c1-27(11-12-31-17-8-6-16(22)7-9-17)20(28)19(10-13-32-2)26-33(29,30)18-5-3-4-15(14-18)21(23,24)25/h3-9,14,19,26H,10-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 525.01 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 24978697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).