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

C22H13Cl2F3N2O3S — CID 70001523

IUPAC3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N2O3S/c23-18-7-1-12(10-19(18)24)9-17-16-11-15(6-8-20(16)28-21(17)30)33(31,32)29-14-4-2-13(3-5-14)22(25,26)27/h1-11,29H,(H,28,30)
InChIKeyOYDCWNPMDVYBPN-UHFFFAOYSA-N
MW513.32 g/mol
LogP6.31
Rot. Bonds4

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

3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 70001523) has the molecular formula C22H13Cl2F3N2O3S and a molecular weight of 513.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID70001523
Molecular FormulaC22H13Cl2F3N2O3S
Molecular Weight513.32 g/mol
Exact Mass512.00
IUPAC Name3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N2O3S/c23-18-7-1-12(10-19(18)24)9-17-16-11-15(6-8-20(16)28-21(17)30)33(31,32)29-14-4-2-13(3-5-14)22(25,26)27/h1-11,29H,(H,28,30)
InChIKeyOYDCWNPMDVYBPN-UHFFFAOYSA-N
XLogP6.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.32
LogP ≤ 56.31
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-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 70001523) is 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)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(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is OYDCWNPMDVYBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N2O3S/c23-18-7-1-12(10-19(18)24)9-17-16-11-15(6-8-20(16)28-21(17)30)33(31,32)29-14-4-2-13(3-5-14)22(25,26)27/h1-11,29H,(H,28,30).
What are the key properties of 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 513.32 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 70001523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).