3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

C22H14BrF3N2O3S — CID 57135952

IUPAC3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(Br)cc1
InChIInChI=1S/C22H14BrF3N2O3S/c23-15-5-1-13(2-6-15)11-19-18-12-17(9-10-20(18)27-21(19)29)32(30,31)28-16-7-3-14(4-8-16)22(24,25)26/h1-12,28H,(H,27,29)
InChIKeyZVANYORACBLMPD-UHFFFAOYSA-N
MW523.33 g/mol
LogP5.76
Rot. Bonds4

About 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57135952) has the molecular formula C22H14BrF3N2O3S and a molecular weight of 523.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57135952
Molecular FormulaC22H14BrF3N2O3S
Molecular Weight523.33 g/mol
Exact Mass521.99
IUPAC Name3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(Br)cc1
InChIInChI=1S/C22H14BrF3N2O3S/c23-15-5-1-13(2-6-15)11-19-18-12-17(9-10-20(18)27-21(19)29)32(30,31)28-16-7-3-14(4-8-16)22(24,25)26/h1-12,28H,(H,27,29)
InChIKeyZVANYORACBLMPD-UHFFFAOYSA-N
XLogP5.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57135952) is 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is ZVANYORACBLMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2O3S/c23-15-5-1-13(2-6-15)11-19-18-12-17(9-10-20(18)27-21(19)29)32(30,31)28-16-7-3-14(4-8-16)22(24,25)26/h1-12,28H,(H,27,29).
What are the key properties of 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 523.33 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57135952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).