4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide

C21H22Br2N3O3PS — CID 3530268

IUPAC4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide
SMILESCC(C)(C)P(=Nc1ccc(S(N)(=O)=O)cc1)(Oc1ccc(Br)cc1Br)c1ccncc1
InChIInChI=1S/C21H22Br2N3O3PS/c1-21(2,3)30(17-10-12-25-13-11-17,29-20-9-4-15(22)14-19(20)23)26-16-5-7-18(8-6-16)31(24,27)28/h4-14H,1-3H3,(H2,24,27,28)
InChIKeyWEOKZAFOBDGANE-UHFFFAOYSA-N
MW587.27 g/mol
LogP6.20
Rot. Bonds5

About 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide

4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide (PubChem CID 3530268) has the molecular formula C21H22Br2N3O3PS and a molecular weight of 587.27 g/mol. Its IUPAC name is 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide
PubChem CID3530268
Molecular FormulaC21H22Br2N3O3PS
Molecular Weight587.27 g/mol
Exact Mass584.95
IUPAC Name4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide
SMILESCC(C)(C)P(=Nc1ccc(S(N)(=O)=O)cc1)(Oc1ccc(Br)cc1Br)c1ccncc1
InChIInChI=1S/C21H22Br2N3O3PS/c1-21(2,3)30(17-10-12-25-13-11-17,29-20-9-4-15(22)14-19(20)23)26-16-5-7-18(8-6-16)31(24,27)28/h4-14H,1-3H3,(H2,24,27,28)
InChIKeyWEOKZAFOBDGANE-UHFFFAOYSA-N
XLogP6.20
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.27
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide 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-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide (CID 3530268) is 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide is CC(C)(C)P(=Nc1ccc(S(N)(=O)=O)cc1)(Oc1ccc(Br)cc1Br)c1ccncc1.
What is the InChIKey of 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide?
The InChIKey is WEOKZAFOBDGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N3O3PS/c1-21(2,3)30(17-10-12-25-13-11-17,29-20-9-4-15(22)14-19(20)23)26-16-5-7-18(8-6-16)31(24,27)28/h4-14H,1-3H3,(H2,24,27,28).
What are the key properties of 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide?
4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide has a molecular weight of 587.27 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide is sourced from PubChem (CID 3530268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).