(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide

C17H15BrF3NO2S — CID 1476416

IUPAC(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15BrF3NO2S/c1-16(24,10-25-14-7-5-12(18)6-8-14)15(23)22-13-4-2-3-11(9-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTXWPYTALJQAOHG-MRXNPFEDSA-N
MW434.28 g/mol
LogP4.95
Rot. Bonds5

About (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 1476416) has the molecular formula C17H15BrF3NO2S and a molecular weight of 434.28 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID1476416
Molecular FormulaC17H15BrF3NO2S
Molecular Weight434.28 g/mol
Exact Mass433.00
IUPAC Name(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15BrF3NO2S/c1-16(24,10-25-14-7-5-12(18)6-8-14)15(23)22-13-4-2-3-11(9-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTXWPYTALJQAOHG-MRXNPFEDSA-N
XLogP4.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide (CID 1476416) is (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is TXWPYTALJQAOHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15BrF3NO2S/c1-16(24,10-25-14-7-5-12(18)6-8-14)15(23)22-13-4-2-3-11(9-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 434.28 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 1476416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).