2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide

C19H20BrF3N2O2S — CID 71127061

IUPAC2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCS(=O)c1ccc(NC(=O)C(C)(C)NCc2ccccc2Br)cc1C(F)(F)F
InChIInChI=1S/C19H20BrF3N2O2S/c1-18(2,24-11-12-6-4-5-7-15(12)20)17(26)25-13-8-9-16(28(3)27)14(10-13)19(21,22)23/h4-10,24H,11H2,1-3H3,(H,25,26)
InChIKeyJSNULBNSPGDXAP-UHFFFAOYSA-N
MW477.35 g/mol
LogP4.71
Rot. Bonds6

About 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide

2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 71127061) has the molecular formula C19H20BrF3N2O2S and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID71127061
Molecular FormulaC19H20BrF3N2O2S
Molecular Weight477.35 g/mol
Exact Mass476.04
IUPAC Name2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCS(=O)c1ccc(NC(=O)C(C)(C)NCc2ccccc2Br)cc1C(F)(F)F
InChIInChI=1S/C19H20BrF3N2O2S/c1-18(2,24-11-12-6-4-5-7-15(12)20)17(26)25-13-8-9-16(28(3)27)14(10-13)19(21,22)23/h4-10,24H,11H2,1-3H3,(H,25,26)
InChIKeyJSNULBNSPGDXAP-UHFFFAOYSA-N
XLogP4.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide (CID 71127061) is 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide is CS(=O)c1ccc(NC(=O)C(C)(C)NCc2ccccc2Br)cc1C(F)(F)F.
What is the InChIKey of 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JSNULBNSPGDXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O2S/c1-18(2,24-11-12-6-4-5-7-15(12)20)17(26)25-13-8-9-16(28(3)27)14(10-13)19(21,22)23/h4-10,24H,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide?
2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 477.35 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylamino]-2-methyl-N-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 71127061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).