2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C21H20N2O3S2 — CID 175767120

IUPAC2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)c1ccccc1NCCSc1ccccc1
InChIInChI=1S/C21H20N2O3S2/c22-21(24)17-10-4-6-12-19(17)28(25,26)20-13-7-5-11-18(20)23-14-15-27-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H2,22,24)
InChIKeyRYUOXRINGRRDGC-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.82
Rot. Bonds8

About 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 175767120) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID175767120
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)c1ccccc1NCCSc1ccccc1
InChIInChI=1S/C21H20N2O3S2/c22-21(24)17-10-4-6-12-19(17)28(25,26)20-13-7-5-11-18(20)23-14-15-27-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H2,22,24)
InChIKeyRYUOXRINGRRDGC-UHFFFAOYSA-N
XLogP3.82
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide 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 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 175767120) is 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is NC(=O)c1ccccc1S(=O)(=O)c1ccccc1NCCSc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is RYUOXRINGRRDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c22-21(24)17-10-4-6-12-19(17)28(25,26)20-13-7-5-11-18(20)23-14-15-27-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H2,22,24).
What are the key properties of 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 412.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 175767120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).