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

C20H15F3N2O2S2 — CID 143919976

IUPAC[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine
SMILES[H]/N=C/c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C20H15F3N2O2S2/c21-20(22,23)16-4-1-13(2-5-16)14-3-7-18-15(11-14)9-10-25(18)29(26,27)19-8-6-17(12-24)28-19/h1-8,11-12,24H,9-10H2/b24-12+
InChIKeyBSDXNGPGQLCIJE-WYMPLXKRSA-N
MW436.48 g/mol
LogP5.18
Rot. Bonds4

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

[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine (PubChem CID 143919976) has the molecular formula C20H15F3N2O2S2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine.

Molecular Properties

Compound Name[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine
PubChem CID143919976
Molecular FormulaC20H15F3N2O2S2
Molecular Weight436.48 g/mol
Exact Mass436.05
IUPAC Name[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine
SMILES[H]/N=C/c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C20H15F3N2O2S2/c21-20(22,23)16-4-1-13(2-5-16)14-3-7-18-15(11-14)9-10-25(18)29(26,27)19-8-6-17(12-24)28-19/h1-8,11-12,24H,9-10H2/b24-12+
InChIKeyBSDXNGPGQLCIJE-WYMPLXKRSA-N
XLogP5.18
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine?
The IUPAC name of [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine (CID 143919976) is [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine.
What is the SMILES notation for [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine?
The canonical SMILES for [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine is [H]/N=C/c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1.
What is the InChIKey of [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine?
The InChIKey is BSDXNGPGQLCIJE-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H15F3N2O2S2/c21-20(22,23)16-4-1-13(2-5-16)14-3-7-18-15(11-14)9-10-25(18)29(26,27)19-8-6-17(12-24)28-19/h1-8,11-12,24H,9-10H2/b24-12+.
What are the key properties of [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine?
[5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine has a molecular weight of 436.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]methanimine is sourced from PubChem (CID 143919976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).