2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide

C12H14BrFN2OS — CID 66289258

IUPAC2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSCC1CNC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2OS/c13-9-1-2-11(10(14)3-9)16-12(17)7-18-6-8-4-15-5-8/h1-3,8,15H,4-7H2,(H,16,17)
InChIKeySJMJXFUNOLWJFB-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.48
Rot. Bonds5

About 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide

2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 66289258) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID66289258
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
SMILESO=C(CSCC1CNC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2OS/c13-9-1-2-11(10(14)3-9)16-12(17)7-18-6-8-4-15-5-8/h1-3,8,15H,4-7H2,(H,16,17)
InChIKeySJMJXFUNOLWJFB-UHFFFAOYSA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 66288434
N-(4-bromo-2-fluorophenyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119673443
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 66230883
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(2-acetylphenyl)-2-(azetidin-3-ylmethylsulfanyl)acetamide
CID 66288630
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874
2-[azetidin-3-yl(propyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 66213710
2-(azetidin-3-yl)-N-(5-bromo-2,4-difluorophenyl)acetamide
CID 102853698
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide (CID 66289258) is 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide is O=C(CSCC1CNC1)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is SJMJXFUNOLWJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c13-9-1-2-11(10(14)3-9)16-12(17)7-18-6-8-4-15-5-8/h1-3,8,15H,4-7H2,(H,16,17).
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide?
2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 333.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 66289258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).