2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid

C25H21NO4S2 — CID 122623097

IUPAC2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)
InChIKeyNSEKHDVVZNMXDE-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.67
Rot. Bonds8

About 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid

2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122623097) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122623097
Molecular FormulaC25H21NO4S2
Molecular Weight463.58 g/mol
Exact Mass463.09
IUPAC Name2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)
InChIKeyNSEKHDVVZNMXDE-UHFFFAOYSA-N
XLogP5.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid (CID 122623097) is 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is NSEKHDVVZNMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28).
What are the key properties of 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid?
2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 463.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122623097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).