3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid

C22H19NO3S — CID 10619608

IUPAC3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid
SMILESO=C(CCS)Nc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C22H19NO3S/c24-21(11-12-27)23-18-9-10-19(16-7-4-8-17(13-16)22(25)26)20(14-18)15-5-2-1-3-6-15/h1-10,13-14,27H,11-12H2,(H,23,24)(H,25,26)
InChIKeyRDGWFBBFSDELPZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.98
Rot. Bonds6

About 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid

3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid (PubChem CID 10619608) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid
PubChem CID10619608
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid
SMILESO=C(CCS)Nc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C22H19NO3S/c24-21(11-12-27)23-18-9-10-19(16-7-4-8-17(13-16)22(25)26)20(14-18)15-5-2-1-3-6-15/h1-10,13-14,27H,11-12H2,(H,23,24)(H,25,26)
InChIKeyRDGWFBBFSDELPZ-UHFFFAOYSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid?
The IUPAC name of 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid (CID 10619608) is 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid.
What is the SMILES notation for 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid?
The canonical SMILES for 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid is O=C(CCS)Nc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid?
The InChIKey is RDGWFBBFSDELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-21(11-12-27)23-18-9-10-19(16-7-4-8-17(13-16)22(25)26)20(14-18)15-5-2-1-3-6-15/h1-10,13-14,27H,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid?
3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid has a molecular weight of 377.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid is sourced from PubChem (CID 10619608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).