N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide

C13H15BrN2O2S — CID 66288257

IUPACN-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide
SMILESO=C(CSCC1CNC1)NC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c14-11-4-2-1-3-10(11)13(18)16-12(17)8-19-7-9-5-15-6-9/h1-4,9,15H,5-8H2,(H,16,17,18)
InChIKeyGUEWRYAVBGCEME-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.66
Rot. Bonds5

About N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide

N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide (PubChem CID 66288257) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide
PubChem CID66288257
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameN-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide
SMILESO=C(CSCC1CNC1)NC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c14-11-4-2-1-3-10(11)13(18)16-12(17)8-19-7-9-5-15-6-9/h1-4,9,15H,5-8H2,(H,16,17,18)
InChIKeyGUEWRYAVBGCEME-UHFFFAOYSA-N
XLogP1.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 66288434
2-(azetidin-3-ylmethylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 66290707
2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66138378
N-[2-[(3S)-3-aminopyrrolidin-1-yl]acetyl]-2-bromobenzamide
CID 115302357
2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 66289258
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
CID 62062889
2-(azetidin-3-ylmethylsulfanyl)-N-(3,4-difluorophenyl)acetamide
CID 66289509
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]acetyl]-2-bromobenzamide
CID 115312729
2-(azetidin-3-ylmethylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66289696
2-(azetidin-3-ylmethylsulfanyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 66290955
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
2-bromo-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571223

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide?
The IUPAC name of N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide (CID 66288257) is N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide?
The canonical SMILES for N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide is O=C(CSCC1CNC1)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide?
The InChIKey is GUEWRYAVBGCEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c14-11-4-2-1-3-10(11)13(18)16-12(17)8-19-7-9-5-15-6-9/h1-4,9,15H,5-8H2,(H,16,17,18).
What are the key properties of N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide?
N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide has a molecular weight of 343.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide is sourced from PubChem (CID 66288257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).