(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide

C17H18BrNOS — CID 1257680

IUPAC(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNOS/c1-12-10-15(8-9-16(12)18)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWGXYUAJAAJPKMU-ZDUSSCGKSA-N
MW364.31 g/mol
LogP5.02
Rot. Bonds5

About (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide

(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide (PubChem CID 1257680) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
PubChem CID1257680
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)SCc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNOS/c1-12-10-15(8-9-16(12)18)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWGXYUAJAAJPKMU-ZDUSSCGKSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
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(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
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2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17297257
(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 9349577
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
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N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
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CID 23801401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide (CID 1257680) is (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide is Cc1cc(NC(=O)[C@H](C)SCc2ccccc2)ccc1Br.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide?
The InChIKey is WGXYUAJAAJPKMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-12-10-15(8-9-16(12)18)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide has a molecular weight of 364.31 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide is sourced from PubChem (CID 1257680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).