N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide

C21H22FNO4S3 — CID 41193669

IUPACN-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H22FNO4S3/c1-14-11-15(2)21(16(3)12-14)30(26,27)23-13-20(19-5-4-10-28-19)29(24,25)18-8-6-17(22)7-9-18/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1
InChIKeyOEECWRTZTHBFCY-FQEVSTJZSA-N
MW467.61 g/mol
LogP4.31
Rot. Bonds7

About N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 41193669) has the molecular formula C21H22FNO4S3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID41193669
Molecular FormulaC21H22FNO4S3
Molecular Weight467.61 g/mol
Exact Mass467.07
IUPAC NameN-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C21H22FNO4S3/c1-14-11-15(2)21(16(3)12-14)30(26,27)23-13-20(19-5-4-10-28-19)29(24,25)18-8-6-17(22)7-9-18/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1
InChIKeyOEECWRTZTHBFCY-FQEVSTJZSA-N
XLogP4.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193478
4-fluoro-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 16829644
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-fluorobenzenesulfonamide
CID 16829653
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 41193593
N-(2-hydroxy-2-thiophen-2-ylethyl)-2,4,6-trimethylbenzenesulfonamide
CID 90500302
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41193748
N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]methanesulfonamide
CID 18574218
4-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193498
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 41193427
4-fluoro-3-methyl-N-(2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 18574253
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide (CID 41193669) is N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OEECWRTZTHBFCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FNO4S3/c1-14-11-15(2)21(16(3)12-14)30(26,27)23-13-20(19-5-4-10-28-19)29(24,25)18-8-6-17(22)7-9-18/h4-12,20,23H,13H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 41193669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).