2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide

C13H16BrNO3S — CID 66138378

IUPAC2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-4-2-3-5-11(10)14/h2-5,9,16H,6-8H2,1H3,(H,15,17,18)
InChIKeyMWUAEAVYOOJQNX-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.21
Rot. Bonds6

About 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide

2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (PubChem CID 66138378) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
PubChem CID66138378
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-4-2-3-5-11(10)14/h2-5,9,16H,6-8H2,1H3,(H,15,17,18)
InChIKeyMWUAEAVYOOJQNX-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66137037
1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
CID 66138161
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
CID 66135920
4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
2-bromo-N-[2-[(4-hydroxy-2-methylbutyl)amino]-2-oxoethyl]benzamide
CID 66108423
2-(4-hydroxybutan-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 66135892
2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 65418587
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
N'-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]thiophene-2-carbohydrazide
CID 66137028
N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-bromobenzamide
CID 66288257
N-(4-aminobutan-2-yl)-2-bromobenzamide
CID 139298037
N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
CID 66234412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (CID 66138378) is 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is CC(CCO)SCC(=O)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The InChIKey is MWUAEAVYOOJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-4-2-3-5-11(10)14/h2-5,9,16H,6-8H2,1H3,(H,15,17,18).
What are the key properties of 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide has a molecular weight of 346.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is sourced from PubChem (CID 66138378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).