(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

C18H19BrFNOS — CID 41138766

IUPAC(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](SCc1ccc(Br)cc1F)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H19BrFNOS/c1-13(23-12-15-7-8-16(19)11-17(15)20)18(22)21-10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyKCNNUPHDUNDHMK-CYBMUJFWSA-N
MW396.33 g/mol
LogP4.57
Rot. Bonds7

About (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 41138766) has the molecular formula C18H19BrFNOS and a molecular weight of 396.33 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID41138766
Molecular FormulaC18H19BrFNOS
Molecular Weight396.33 g/mol
Exact Mass395.04
IUPAC Name(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](SCc1ccc(Br)cc1F)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H19BrFNOS/c1-13(23-12-15-7-8-16(19)11-17(15)20)18(22)21-10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyKCNNUPHDUNDHMK-CYBMUJFWSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
CID 52505644
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 24500467
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235350
(2S)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 8740654
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 42919132
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
CID 95152378

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 41138766) is (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is C[C@@H](SCc1ccc(Br)cc1F)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is KCNNUPHDUNDHMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19BrFNOS/c1-13(23-12-15-7-8-16(19)11-17(15)20)18(22)21-10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 396.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 41138766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).