4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline

C25H23F3N2O3S — CID 154560134

IUPAC4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C25H23F3N2O3S/c26-25(27,28)19-4-1-17(2-5-19)18-3-10-23-22(15-18)24(11-13-33-14-12-24)16-30(23)34(31,32)21-8-6-20(29)7-9-21/h1-10,15H,11-14,16,29H2
InChIKeyLAZMUNYKSIMWOQ-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.21
Rot. Bonds3

About 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline

4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline (PubChem CID 154560134) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline
PubChem CID154560134
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C25H23F3N2O3S/c26-25(27,28)19-4-1-17(2-5-19)18-3-10-23-22(15-18)24(11-13-33-14-12-24)16-30(23)34(31,32)21-8-6-20(29)7-9-21/h1-10,15H,11-14,16,29H2
InChIKeyLAZMUNYKSIMWOQ-UHFFFAOYSA-N
XLogP5.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline?
The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline (CID 154560134) is 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline?
The InChIKey is LAZMUNYKSIMWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c26-25(27,28)19-4-1-17(2-5-19)18-3-10-23-22(15-18)24(11-13-33-14-12-24)16-30(23)34(31,32)21-8-6-20(29)7-9-21/h1-10,15H,11-14,16,29H2.
What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline?
4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline has a molecular weight of 488.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline is sourced from PubChem (CID 154560134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).