[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate

C23H21NO3S — CID 2801931

IUPAC[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21NO3S/c1-17(25)27-16-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23(26)24-15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyVYYKUBMIOMUXOO-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.83
Rot. Bonds7

About [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate

[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate (PubChem CID 2801931) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
PubChem CID2801931
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21NO3S/c1-17(25)27-16-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23(26)24-15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyVYYKUBMIOMUXOO-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 966900
8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
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[2-(benzylamino)phenyl]methyl acetate
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[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 102221605
N-[(4-aminophenyl)methyl]-2-methylsulfanylbenzamide
CID 79214611
2-(2-amino-2-sulfanylideneethyl)-N-benzylbenzamide
CID 82179146
N-[(4-acetamidophenyl)methyl]-2-methylsulfanylbenzamide
CID 18153850
benzyl acetate
CID 8785
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
2-(methoxymethyl)-N-[[3-[[[2-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 121289726
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzamide
CID 101429178
N-benzyl-2-[[(2R)-2-phenoxypropanoyl]amino]benzamide
CID 7369012

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate (CID 2801931) is [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate is CC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is VYYKUBMIOMUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-17(25)27-16-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23(26)24-15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,24,26).
What are the key properties of [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate?
[2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 391.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 2801931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).