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

C28H18ClF3N2O3S2 — CID 57217571

IUPAC3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C28H18ClF3N2O3S2/c29-19-7-11-21(12-8-19)38-26-4-2-1-3-17(26)15-24-23-16-22(13-14-25(23)33-27(24)35)39(36,37)34-20-9-5-18(6-10-20)28(30,31)32/h1-16,34H,(H,33,35)
InChIKeyNOWNPURSAPNEGH-UHFFFAOYSA-N
MW587.04 g/mol
LogP7.80
Rot. Bonds6

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

3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57217571) has the molecular formula C28H18ClF3N2O3S2 and a molecular weight of 587.04 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57217571
Molecular FormulaC28H18ClF3N2O3S2
Molecular Weight587.04 g/mol
Exact Mass586.04
IUPAC Name3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C28H18ClF3N2O3S2/c29-19-7-11-21(12-8-19)38-26-4-2-1-3-17(26)15-24-23-16-22(13-14-25(23)33-27(24)35)39(36,37)34-20-9-5-18(6-10-20)28(30,31)32/h1-16,34H,(H,33,35)
InChIKeyNOWNPURSAPNEGH-UHFFFAOYSA-N
XLogP7.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.04
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57217571) is 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is NOWNPURSAPNEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N2O3S2/c29-19-7-11-21(12-8-19)38-26-4-2-1-3-17(26)15-24-23-16-22(13-14-25(23)33-27(24)35)39(36,37)34-20-9-5-18(6-10-20)28(30,31)32/h1-16,34H,(H,33,35).
What are the key properties of 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 587.04 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57217571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).