(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide

C18H19BrFNOS — CID 52505644

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
SMILESC[C@H](SCCCc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNOS/c1-13(23-11-5-8-14-6-3-2-4-7-14)18(22)21-17-10-9-15(19)12-16(17)20/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyUYYZOOFVDWVMCX-ZDUSSCGKSA-N
MW396.33 g/mol
LogP5.28
Rot. Bonds7

About (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide

(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide (PubChem CID 52505644) has the molecular formula C18H19BrFNOS and a molecular weight of 396.33 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
PubChem CID52505644
Molecular FormulaC18H19BrFNOS
Molecular Weight396.33 g/mol
Exact Mass395.04
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
SMILESC[C@H](SCCCc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNOS/c1-13(23-11-5-8-14-6-3-2-4-7-14)18(22)21-17-10-9-15(19)12-16(17)20/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyUYYZOOFVDWVMCX-ZDUSSCGKSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 41138766
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
N-(4-bromo-2-fluorophenyl)-2-methoxy-2-phenylacetamide
CID 2956612
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
2-(2-benzhydryloxyethylsulfanyl)-N-(2,4-difluorophenyl)propanamide
CID 18290907
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide (CID 52505644) is (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide is C[C@H](SCCCc1ccccc1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide?
The InChIKey is UYYZOOFVDWVMCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19BrFNOS/c1-13(23-11-5-8-14-6-3-2-4-7-14)18(22)21-17-10-9-15(19)12-16(17)20/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide has a molecular weight of 396.33 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide is sourced from PubChem (CID 52505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).