N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide

C29H27NO4S2Se — CID 132522179

IUPACN-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide
SMILESCC(C)c1ccccc1/C(=C\[Se]c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27NO4S2Se/c1-23(2)27-20-12-13-21-28(27)29(22-37-26-18-10-5-11-19-26)30(35(31,32)24-14-6-3-7-15-24)36(33,34)25-16-8-4-9-17-25/h3-23H,1-2H3/b29-22+
InChIKeyDMSPRGZWYNFDGJ-QUPMIFSKSA-N
MW596.63 g/mol
LogP5.22
Rot. Bonds9

About N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide (PubChem CID 132522179) has the molecular formula C29H27NO4S2Se and a molecular weight of 596.63 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide
PubChem CID132522179
Molecular FormulaC29H27NO4S2Se
Molecular Weight596.63 g/mol
Exact Mass597.05
IUPAC NameN-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide
SMILESCC(C)c1ccccc1/C(=C\[Se]c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27NO4S2Se/c1-23(2)27-20-12-13-21-28(27)29(22-37-26-18-10-5-11-19-26)30(35(31,32)24-14-6-3-7-15-24)36(33,34)25-16-8-4-9-17-25/h3-23H,1-2H3/b29-22+
InChIKeyDMSPRGZWYNFDGJ-QUPMIFSKSA-N
XLogP5.22
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]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 N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide (CID 132522179) is N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide is CC(C)c1ccccc1/C(=C\[Se]c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide?
The InChIKey is DMSPRGZWYNFDGJ-QUPMIFSKSA-N. The full InChI is InChI=1S/C29H27NO4S2Se/c1-23(2)27-20-12-13-21-28(27)29(22-37-26-18-10-5-11-19-26)30(35(31,32)24-14-6-3-7-15-24)36(33,34)25-16-8-4-9-17-25/h3-23H,1-2H3/b29-22+.
What are the key properties of N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide has a molecular weight of 596.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(E)-2-phenylselanyl-1-(2-propan-2-ylphenyl)ethenyl]benzenesulfonamide is sourced from PubChem (CID 132522179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).