5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid

C26H28N2O4S2 — CID 155522698

IUPAC5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H28N2O4S2/c29-26(30)24-19-23(33-18-15-20-7-3-1-4-8-20)11-12-25(24)27-34(31,32)28-16-13-22(14-17-28)21-9-5-2-6-10-21/h1-12,19,22,27H,13-18H2,(H,29,30)
InChIKeyDKAFNDOLNOUISL-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.26
Rot. Bonds9

About 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid

5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 155522698) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
PubChem CID155522698
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H28N2O4S2/c29-26(30)24-19-23(33-18-15-20-7-3-1-4-8-20)11-12-25(24)27-34(31,32)28-16-13-22(14-17-28)21-9-5-2-6-10-21/h1-12,19,22,27H,13-18H2,(H,29,30)
InChIKeyDKAFNDOLNOUISL-UHFFFAOYSA-N
XLogP5.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.26
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-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid (CID 155522698) is 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is DKAFNDOLNOUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c29-26(30)24-19-23(33-18-15-20-7-3-1-4-8-20)11-12-25(24)27-34(31,32)28-16-13-22(14-17-28)21-9-5-2-6-10-21/h1-12,19,22,27H,13-18H2,(H,29,30).
What are the key properties of 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 496.65 g/mol, XLogP of 5.26, 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-phenylpiperidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 155522698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).