N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C20H26N2O3S2 — CID 135008385

IUPACN-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESC/C=C/[C@@H](CC)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-7-18(6-2)21-26(23,19-12-8-16(3)9-13-19)22-27(24,25)20-14-10-17(4)11-15-20/h5,7-15,18H,6H2,1-4H3,(H,21,22,23)/b7-5+/t18-,26?/m1/s1
InChIKeyWGMXKTQBJHEGPC-OLACMIDHSA-N
MW406.57 g/mol
LogP4.38
Rot. Bonds7

About N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 135008385) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID135008385
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESC/C=C/[C@@H](CC)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-7-18(6-2)21-26(23,19-12-8-16(3)9-13-19)22-27(24,25)20-14-10-17(4)11-15-20/h5,7-15,18H,6H2,1-4H3,(H,21,22,23)/b7-5+/t18-,26?/m1/s1
InChIKeyWGMXKTQBJHEGPC-OLACMIDHSA-N
XLogP4.38
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide 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-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 135008385) is N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is C/C=C/[C@@H](CC)NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is WGMXKTQBJHEGPC-OLACMIDHSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-5-7-18(6-2)21-26(23,19-12-8-16(3)9-13-19)22-27(24,25)20-14-10-17(4)11-15-20/h5,7-15,18H,6H2,1-4H3,(H,21,22,23)/b7-5+/t18-,26?/m1/s1.
What are the key properties of N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 406.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).