4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid

C21H19NO4S2 — CID 4854242

IUPAC4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C
InChIInChI=1S/C21H19NO4S2/c1-14-3-8-19(13-15(14)2)27-18-9-11-20(12-10-18)28(25,26)22-17-6-4-16(5-7-17)21(23)24/h3-13,22H,1-2H3,(H,23,24)
InChIKeyIXGUEYQEXOKXFJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.95
Rot. Bonds6

About 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid

4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid (PubChem CID 4854242) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
PubChem CID4854242
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C
InChIInChI=1S/C21H19NO4S2/c1-14-3-8-19(13-15(14)2)27-18-9-11-20(12-10-18)28(25,26)22-17-6-4-16(5-7-17)21(23)24/h3-13,22H,1-2H3,(H,23,24)
InChIKeyIXGUEYQEXOKXFJ-UHFFFAOYSA-N
XLogP4.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid (CID 4854242) is 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid is Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid?
The InChIKey is IXGUEYQEXOKXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-14-3-8-19(13-15(14)2)27-18-9-11-20(12-10-18)28(25,26)22-17-6-4-16(5-7-17)21(23)24/h3-13,22H,1-2H3,(H,23,24).
What are the key properties of 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid?
4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid has a molecular weight of 413.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4854242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).