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

C13H16ClNO3S — CID 66139273

IUPAC4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-2-4-11(14)5-3-10/h2-5,9,16H,6-8H2,1H3,(H,15,17,18)
InChIKeyRVGHMCJDLJTMHW-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.10
Rot. Bonds6

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

4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (PubChem CID 66139273) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
PubChem CID66139273
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-2-4-11(14)5-3-10/h2-5,9,16H,6-8H2,1H3,(H,15,17,18)
InChIKeyRVGHMCJDLJTMHW-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.10
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
4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 107771216
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
CID 66135920
methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115353
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 66104139
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
4-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106185
2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 65418587
3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091583
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
N'-acetyl-2-(4-hydroxybutan-2-ylsulfanyl)acetohydrazide
CID 66136121
N-acetyl-4-chlorobenzamide
CID 11735747

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (CID 66139273) is 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is CC(CCO)SCC(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The InChIKey is RVGHMCJDLJTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9(6-7-16)19-8-12(17)15-13(18)10-2-4-11(14)5-3-10/h2-5,9,16H,6-8H2,1H3,(H,15,17,18).
What are the key properties of 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide has a molecular weight of 301.79 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is sourced from PubChem (CID 66139273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).