5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid

C27H23NO4S2 — CID 122623143

IUPAC5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H23NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1-16,19,28H,17-18H2,(H,29,30)
InChIKeyVRJPQGIEMLYXOB-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.19
Rot. Bonds9

About 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid

5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid (PubChem CID 122623143) has the molecular formula C27H23NO4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
PubChem CID122623143
Molecular FormulaC27H23NO4S2
Molecular Weight489.62 g/mol
Exact Mass489.11
IUPAC Name5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H23NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1-16,19,28H,17-18H2,(H,29,30)
InChIKeyVRJPQGIEMLYXOB-UHFFFAOYSA-N
XLogP6.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid (CID 122623143) is 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VRJPQGIEMLYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S2/c29-27(30)25-19-23(33-18-17-20-7-3-1-4-8-20)13-16-26(25)28-34(31,32)24-14-11-22(12-15-24)21-9-5-2-6-10-21/h1-16,19,28H,17-18H2,(H,29,30).
What are the key properties of 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid?
5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid has a molecular weight of 489.62 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfanyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 122623143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).