2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid

C22H19NO3S — CID 122623425

IUPAC2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(Nc1ccc(SCCc2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(17-9-5-2-6-10-17)23-20-12-11-18(15-19(20)22(25)26)27-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14H2,(H,23,24)(H,25,26)
InChIKeyHAYNUNHIADSVTD-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.97
Rot. Bonds7

About 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid

2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122623425) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122623425
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(Nc1ccc(SCCc2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(17-9-5-2-6-10-17)23-20-12-11-18(15-19(20)22(25)26)27-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14H2,(H,23,24)(H,25,26)
InChIKeyHAYNUNHIADSVTD-UHFFFAOYSA-N
XLogP4.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid (CID 122623425) is 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid is O=C(Nc1ccc(SCCc2ccccc2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is HAYNUNHIADSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-21(17-9-5-2-6-10-17)23-20-12-11-18(15-19(20)22(25)26)27-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid?
2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 377.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122623425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).