2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide

C18H17BrFNO2S — CID 86937510

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1F)NC1CCc2c(O)cccc21
InChIInChI=1S/C18H17BrFNO2S/c19-12-5-4-11(15(20)8-12)9-24-10-18(23)21-16-7-6-14-13(16)2-1-3-17(14)22/h1-5,8,16,22H,6-7,9-10H2,(H,21,23)
InChIKeyQGAYZOKDMGNXNM-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.33
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide (PubChem CID 86937510) has the molecular formula C18H17BrFNO2S and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
PubChem CID86937510
Molecular FormulaC18H17BrFNO2S
Molecular Weight410.31 g/mol
Exact Mass409.01
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1F)NC1CCc2c(O)cccc21
InChIInChI=1S/C18H17BrFNO2S/c19-12-5-4-11(15(20)8-12)9-24-10-18(23)21-16-7-6-14-13(16)2-1-3-17(14)22/h1-5,8,16,22H,6-7,9-10H2,(H,21,23)
InChIKeyQGAYZOKDMGNXNM-UHFFFAOYSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 86952784
2,6-difluoro-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 95934372
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 134016972
N-[2-[[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 95146524
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 86839063
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
N-[(1S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-phenylpropylsulfanyl)acetamide
CID 99795342
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120947260
1-[(3-bromophenyl)methylamino]-2,3-dihydro-1H-inden-4-ol
CID 61401434
1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 166220589

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide (CID 86937510) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide is O=C(CSCc1ccc(Br)cc1F)NC1CCc2c(O)cccc21.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide?
The InChIKey is QGAYZOKDMGNXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2S/c19-12-5-4-11(15(20)8-12)9-24-10-18(23)21-16-7-6-14-13(16)2-1-3-17(14)22/h1-5,8,16,22H,6-7,9-10H2,(H,21,23).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide has a molecular weight of 410.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide is sourced from PubChem (CID 86937510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).