2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid

C23H21NO5S2 — CID 1105152

IUPAC2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C23H21NO5S2/c1-16-9-11-19(12-10-16)31(28,29)14-13-30-18-6-4-5-17(15-18)22(25)24-21-8-3-2-7-20(21)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyMYDKXHMRNKHYRA-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.51
Rot. Bonds8

About 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid

2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid (PubChem CID 1105152) has the molecular formula C23H21NO5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid
PubChem CID1105152
Molecular FormulaC23H21NO5S2
Molecular Weight455.56 g/mol
Exact Mass455.09
IUPAC Name2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C23H21NO5S2/c1-16-9-11-19(12-10-16)31(28,29)14-13-30-18-6-4-5-17(15-18)22(25)24-21-8-3-2-7-20(21)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyMYDKXHMRNKHYRA-UHFFFAOYSA-N
XLogP4.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid (CID 1105152) is 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid is Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid?
The InChIKey is MYDKXHMRNKHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2/c1-16-9-11-19(12-10-16)31(28,29)14-13-30-18-6-4-5-17(15-18)22(25)24-21-8-3-2-7-20(21)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid?
2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-methylphenyl)sulfonylethylsulfanyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1105152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).