4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide

C22H18F3N3O2S — CID 162555314

IUPAC4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-28(20)31(29,30)19-8-3-15(4-9-19)21(26)27/h1-10,13H,11-12H2,(H3,26,27)
InChIKeyUUBSKDGLTOIXKA-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.41
Rot. Bonds4

About 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide

4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide (PubChem CID 162555314) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
PubChem CID162555314
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-28(20)31(29,30)19-8-3-15(4-9-19)21(26)27/h1-10,13H,11-12H2,(H3,26,27)
InChIKeyUUBSKDGLTOIXKA-UHFFFAOYSA-N
XLogP4.41
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide (CID 162555314) is 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide?
The InChIKey is UUBSKDGLTOIXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c23-22(24,25)18-6-1-14(2-7-18)16-5-10-20-17(13-16)11-12-28(20)31(29,30)19-8-3-15(4-9-19)21(26)27/h1-10,13H,11-12H2,(H3,26,27).
What are the key properties of 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide?
4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide has a molecular weight of 445.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide is sourced from PubChem (CID 162555314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).