5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid

C26H22N2O4S2 — CID 155529604

IUPAC5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C26H22N2O4S2/c29-26(30)23-17-21(33-16-15-19-7-3-1-4-8-19)11-13-25(23)28-34(31,32)22-12-14-24(27-18-22)20-9-5-2-6-10-20/h1-14,17-18,28H,15-16H2,(H,29,30)
InChIKeyYJAFEZNEDQWNIO-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.58
Rot. Bonds9

About 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid

5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid (PubChem CID 155529604) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid
PubChem CID155529604
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C26H22N2O4S2/c29-26(30)23-17-21(33-16-15-19-7-3-1-4-8-19)11-13-25(23)28-34(31,32)22-12-14-24(27-18-22)20-9-5-2-6-10-20/h1-14,17-18,28H,15-16H2,(H,29,30)
InChIKeyYJAFEZNEDQWNIO-UHFFFAOYSA-N
XLogP5.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11576038
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CID 781543
3-(Quinolin-8-ylsulfonylamino)benzoic acid
CID 699753
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CID 10292795
5-(4-Fluorophenyl)-3-(2-pyridylsulfonylamino)thiophene-2-carboxylic acid
CID 10339613
3-[(3-Carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid
CID 44564808
5-Phenyl-3-(2-pyridylsulfonylamino)thiophene-2-carboxylic acid
CID 9946979
4-[2-[2-(Quinolin-8-ylsulfonylamino)phenyl]ethynyl]benzoic acid
CID 150302271
2-(Methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150489082
2-[Ethyl(quinolin-8-ylsulfonyl)amino]benzoic acid
CID 7730199
2-[Methyl(quinolin-8-ylsulfonyl)amino]benzoic acid
CID 15944458

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid (CID 155529604) is 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid?
The InChIKey is YJAFEZNEDQWNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c29-26(30)23-17-21(33-16-15-19-7-3-1-4-8-19)11-13-25(23)28-34(31,32)22-12-14-24(27-18-22)20-9-5-2-6-10-20/h1-14,17-18,28H,15-16H2,(H,29,30).
What are the key properties of 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid?
5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid has a molecular weight of 490.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfanyl)-2-[(6-phenyl-3-pyridinyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 155529604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).