4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline

C26H25NO2S — CID 171967576

IUPAC4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline
SMILESO=S1(=O)C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)CC1CCC2
InChIInChI=1S/C26H25NO2S/c28-30(29)25-12-7-13-26(30)19-21(18-25)20-14-16-24(17-15-20)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,14-18,25-26H,7,12-13,19H2
InChIKeyMRZVKMBJLUSLIV-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.28
Rot. Bonds4

About 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline

4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline (PubChem CID 171967576) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline
PubChem CID171967576
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline
SMILESO=S1(=O)C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)CC1CCC2
InChIInChI=1S/C26H25NO2S/c28-30(29)25-12-7-13-26(30)19-21(18-25)20-14-16-24(17-15-20)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,14-18,25-26H,7,12-13,19H2
InChIKeyMRZVKMBJLUSLIV-UHFFFAOYSA-N
XLogP6.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline (CID 171967576) is 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline is O=S1(=O)C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)CC1CCC2.
What is the InChIKey of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline?
The InChIKey is MRZVKMBJLUSLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S/c28-30(29)25-12-7-13-26(30)19-21(18-25)20-14-16-24(17-15-20)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,14-18,25-26H,7,12-13,19H2.
What are the key properties of 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline?
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline has a molecular weight of 415.56 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline is sourced from PubChem (CID 171967576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).