N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide

C20H24F3NO3S2 — CID 129255846

IUPACN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide
SMILESCCC(C)Sc1ccc(NS(=O)c2ccccc2OCCOC)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3NO3S2/c1-4-14(2)28-15-9-10-17(16(13-15)20(21,22)23)24-29(25)19-8-6-5-7-18(19)27-12-11-26-3/h5-10,13-14,24H,4,11-12H2,1-3H3
InChIKeyBOCJBDAQBKKHPR-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.76
Rot. Bonds10

About N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide

N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide (PubChem CID 129255846) has the molecular formula C20H24F3NO3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide.

Molecular Properties

Compound NameN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide
PubChem CID129255846
Molecular FormulaC20H24F3NO3S2
Molecular Weight447.54 g/mol
Exact Mass447.11
IUPAC NameN-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide
SMILESCCC(C)Sc1ccc(NS(=O)c2ccccc2OCCOC)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3NO3S2/c1-4-14(2)28-15-9-10-17(16(13-15)20(21,22)23)24-29(25)19-8-6-5-7-18(19)27-12-11-26-3/h5-10,13-14,24H,4,11-12H2,1-3H3
InChIKeyBOCJBDAQBKKHPR-UHFFFAOYSA-N
XLogP5.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.76
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-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide?
The IUPAC name of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide (CID 129255846) is N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide.
What is the SMILES notation for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide?
The canonical SMILES for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide is CCC(C)Sc1ccc(NS(=O)c2ccccc2OCCOC)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide?
The InChIKey is BOCJBDAQBKKHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S2/c1-4-14(2)28-15-9-10-17(16(13-15)20(21,22)23)24-29(25)19-8-6-5-7-18(19)27-12-11-26-3/h5-10,13-14,24H,4,11-12H2,1-3H3.
What are the key properties of N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide?
N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide has a molecular weight of 447.54 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-ylsulfanyl-2-(trifluoromethyl)phenyl]-2-(2-methoxyethoxy)benzenesulfinamide is sourced from PubChem (CID 129255846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).