3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide

C20H21NO6S3 — CID 51453352

IUPAC3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C20H21NO6S3/c1-26-17-11-10-16(13-18(17)27-2)30(24,25)21-14-19(15-7-4-3-5-8-15)29(22,23)20-9-6-12-28-20/h3-13,19,21H,14H2,1-2H3/t19-/m1/s1
InChIKeyCHQHZASEQODFOT-LJQANCHMSA-N
MW467.59 g/mol
LogP3.26
Rot. Bonds9

About 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide

3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide (PubChem CID 51453352) has the molecular formula C20H21NO6S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
PubChem CID51453352
Molecular FormulaC20H21NO6S3
Molecular Weight467.59 g/mol
Exact Mass467.05
IUPAC Name3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C20H21NO6S3/c1-26-17-11-10-16(13-18(17)27-2)30(24,25)21-14-19(15-7-4-3-5-8-15)29(22,23)20-9-6-12-28-20/h3-13,19,21H,14H2,1-2H3/t19-/m1/s1
InChIKeyCHQHZASEQODFOT-LJQANCHMSA-N
XLogP3.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51662803
4-methoxy-3-methyl-N-(2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 20995702
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 51662774
N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide
CID 51449246
N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 95967218
4-cyclopentyloxy-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51662791
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2,5-dimethoxybenzenesulfonamide
CID 44649372
N-(ethylsulfamoyl)-2-phenyl-2-thiophen-2-ylsulfonylethanamine
CID 110605719
2-chloro-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51662811
4-fluoro-2-methyl-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 44648994
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 51449275
4-ethyl-N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 50753608

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide (CID 51453352) is 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide?
The InChIKey is CHQHZASEQODFOT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO6S3/c1-26-17-11-10-16(13-18(17)27-2)30(24,25)21-14-19(15-7-4-3-5-8-15)29(22,23)20-9-6-12-28-20/h3-13,19,21H,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide?
3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide is sourced from PubChem (CID 51453352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).