(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide

C16H14BrN3OS — CID 7756095

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3OS/c1-10(15(21)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyQPQRSOSXMOEQTQ-JTQLQIEISA-N
MW376.28 g/mol
LogP4.44
Rot. Bonds4

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide (PubChem CID 7756095) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
PubChem CID7756095
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3OS/c1-10(15(21)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyQPQRSOSXMOEQTQ-JTQLQIEISA-N
XLogP4.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
CID 15783145
N-[4-(acetylsulfamoyl)phenyl]-2-(1H-benzimidazol-2-ylsulfanyl)propanamide
CID 25043673
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
CID 89308108
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)propanamide
CID 6500981
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23886514
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25038005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide (CID 7756095) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide is C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide?
The InChIKey is QPQRSOSXMOEQTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-10(15(21)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide has a molecular weight of 376.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 7756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).