2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

C14H19BrClFN2O2S — CID 120947260

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(CSCc1ccc(Br)cc1F)NCC1CNCC1O
InChIInChI=1S/C14H18BrFN2O2S.ClH/c15-11-2-1-9(12(16)3-11)7-21-8-14(20)18-5-10-4-17-6-13(10)19;/h1-3,10,13,17,19H,4-8H2,(H,18,20);1H
InChIKeyNYGIXXJAMCMUJU-UHFFFAOYSA-N
MW413.74 g/mol
LogP1.94
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (PubChem CID 120947260) has the molecular formula C14H19BrClFN2O2S and a molecular weight of 413.74 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
PubChem CID120947260
Molecular FormulaC14H19BrClFN2O2S
Molecular Weight413.74 g/mol
Exact Mass412.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
SMILESCl.O=C(CSCc1ccc(Br)cc1F)NCC1CNCC1O
InChIInChI=1S/C14H18BrFN2O2S.ClH/c15-11-2-1-9(12(16)3-11)7-21-8-14(20)18-5-10-4-17-6-13(10)19;/h1-3,10,13,17,19H,4-8H2,(H,18,20);1H
InChIKeyNYGIXXJAMCMUJU-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride with MolForge

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120946086
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride
CID 120945928
2-(2,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120945363
3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120946343
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
3-(4-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120948869
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
3-bromo-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]benzamide;hydrochloride
CID 120946950
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120945888
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(trifluoromethylsulfanyl)acetamide
CID 120947359

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride (CID 120947260) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is Cl.O=C(CSCc1ccc(Br)cc1F)NCC1CNCC1O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
The InChIKey is NYGIXXJAMCMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2S.ClH/c15-11-2-1-9(12(16)3-11)7-21-8-14(20)18-5-10-4-17-6-13(10)19;/h1-3,10,13,17,19H,4-8H2,(H,18,20);1H.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride has a molecular weight of 413.74 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).