2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate

C22H18NO3S- — CID 6980992

IUPAC2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c24-21(23-20-9-5-4-8-19(20)22(25)26)18-12-10-17(11-13-18)15-27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H,25,26)/p-1
InChIKeyGBMKEDKBFXBONU-UHFFFAOYSA-M
MW376.46 g/mol
LogP3.74
Rot. Bonds7

About 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate

2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate (PubChem CID 6980992) has the molecular formula C22H18NO3S- and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate
PubChem CID6980992
Molecular FormulaC22H18NO3S-
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c24-21(23-20-9-5-4-8-19(20)22(25)26)18-12-10-17(11-13-18)15-27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H,25,26)/p-1
InChIKeyGBMKEDKBFXBONU-UHFFFAOYSA-M
XLogP3.74
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[4-(bromomethyl)benzoyl]amino]benzamide
CID 102850971
N-(2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
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CID 17256451
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CID 5012492
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CID 17410103

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate?
The IUPAC name of 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate (CID 6980992) is 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate.
What is the SMILES notation for 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate?
The canonical SMILES for 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate is O=C(Nc1ccccc1C(=O)[O-])c1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate?
The InChIKey is GBMKEDKBFXBONU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19NO3S/c24-21(23-20-9-5-4-8-19(20)22(25)26)18-12-10-17(11-13-18)15-27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H,25,26)/p-1.
What are the key properties of 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate?
2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 6980992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).