2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide

C21H20N2O3S2 — CID 174226886

IUPAC2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide
SMILESNC(=O)c1cccc(NCCSc2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c22-21(24)18-12-7-13-19(23-14-15-27-16-8-3-1-4-9-16)20(18)28(25,26)17-10-5-2-6-11-17/h1-13,23H,14-15H2,(H2,22,24)
InChIKeyCVBFTGWCIBILTD-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.82
Rot. Bonds8

About 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide

2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide (PubChem CID 174226886) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide
PubChem CID174226886
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide
SMILESNC(=O)c1cccc(NCCSc2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c22-21(24)18-12-7-13-19(23-14-15-27-16-8-3-1-4-9-16)20(18)28(25,26)17-10-5-2-6-11-17/h1-13,23H,14-15H2,(H2,22,24)
InChIKeyCVBFTGWCIBILTD-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'}

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Related Compounds

2-[2-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 175767120
2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
CID 142779207
6-(2-phenylsulfanylethylamino)pyridine-3-carboxamide
CID 112722874
2-amino-3-(benzenesulfonyl)benzamide
CID 66736112
2-[2-methoxy-3-(4-methylphenyl)sulfonylanilino]-N-(2-phenylsulfanylethyl)acetamide
CID 22307537
2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
2-amino-3-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 115540177
2-(benzenesulfonamido)-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
CID 126412818
2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
CID 114252002
2-amino-N-(2-phenylsulfanylethyl)benzamide
CID 60977100
3-amino-2-(2-phenylsulfanylethoxy)benzamide
CID 107873530
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide?
The IUPAC name of 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide (CID 174226886) is 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide is NC(=O)c1cccc(NCCSc2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide?
The InChIKey is CVBFTGWCIBILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c22-21(24)18-12-7-13-19(23-14-15-27-16-8-3-1-4-9-16)20(18)28(25,26)17-10-5-2-6-11-17/h1-13,23H,14-15H2,(H2,22,24).
What are the key properties of 2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide?
2-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide 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-(benzenesulfonyl)-3-(2-phenylsulfanylethylamino)benzamide is sourced from PubChem (CID 174226886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).