4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid

C21H15F3N2O5S2 — CID 57182900

IUPAC4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid
SMILESNc1ccc(S(=O)(=O)c2cccc3[nH]c(-c4ccccc4)c(S(=O)(=O)O)c23)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O5S2/c22-21(23,24)14-11-13(9-10-15(14)25)32(27,28)17-8-4-7-16-18(17)20(33(29,30)31)19(26-16)12-5-2-1-3-6-12/h1-11,26H,25H2,(H,29,30,31)
InChIKeyVMDFKYTYMDDENH-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.52
Rot. Bonds4

About 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid

4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid (PubChem CID 57182900) has the molecular formula C21H15F3N2O5S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid
PubChem CID57182900
Molecular FormulaC21H15F3N2O5S2
Molecular Weight496.49 g/mol
Exact Mass496.04
IUPAC Name4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid
SMILESNc1ccc(S(=O)(=O)c2cccc3[nH]c(-c4ccccc4)c(S(=O)(=O)O)c23)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O5S2/c22-21(23,24)14-11-13(9-10-15(14)25)32(27,28)17-8-4-7-16-18(17)20(33(29,30)31)19(26-16)12-5-2-1-3-6-12/h1-11,26H,25H2,(H,29,30,31)
InChIKeyVMDFKYTYMDDENH-UHFFFAOYSA-N
XLogP4.52
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid?
The IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid (CID 57182900) is 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid?
The canonical SMILES for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid is Nc1ccc(S(=O)(=O)c2cccc3[nH]c(-c4ccccc4)c(S(=O)(=O)O)c23)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid?
The InChIKey is VMDFKYTYMDDENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5S2/c22-21(23,24)14-11-13(9-10-15(14)25)32(27,28)17-8-4-7-16-18(17)20(33(29,30)31)19(26-16)12-5-2-1-3-6-12/h1-11,26H,25H2,(H,29,30,31).
What are the key properties of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid?
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid has a molecular weight of 496.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid is sourced from PubChem (CID 57182900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).