N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide

C20H20FNO4S3 — CID 51449246

IUPACN-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C
InChIInChI=1S/C20H20FNO4S3/c1-14-5-10-18(12-15(14)2)29(25,26)22-13-19(16-6-8-17(21)9-7-16)28(23,24)20-4-3-11-27-20/h3-12,19,22H,13H2,1-2H3/t19-/m1/s1
InChIKeyFVBFXLXCMXERMV-LJQANCHMSA-N
MW453.58 g/mol
LogP4.00
Rot. Bonds7

About N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide

N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 51449246) has the molecular formula C20H20FNO4S3 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID51449246
Molecular FormulaC20H20FNO4S3
Molecular Weight453.58 g/mol
Exact Mass453.05
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C
InChIInChI=1S/C20H20FNO4S3/c1-14-5-10-18(12-15(14)2)29(25,26)22-13-19(16-6-8-17(21)9-7-16)28(23,24)20-4-3-11-27-20/h3-12,19,22H,13H2,1-2H3/t19-/m1/s1
InChIKeyFVBFXLXCMXERMV-LJQANCHMSA-N
XLogP4.00
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 50753608
3-chloro-N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51449272
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 51449275
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 51662831
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]methanesulfonamide
CID 44649354
4-fluoro-3-methyl-N-(2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 18574253
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 50753525
4-fluoro-2-methyl-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 44648994
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2,5-dimethoxybenzenesulfonamide
CID 44649372
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]propane-1-sulfonamide
CID 44649356
3,4-dimethoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 51453352
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 51662837

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide (CID 51449246) is N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is FVBFXLXCMXERMV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20FNO4S3/c1-14-5-10-18(12-15(14)2)29(25,26)22-13-19(16-6-8-17(21)9-7-16)28(23,24)20-4-3-11-27-20/h3-12,19,22H,13H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 4.00, 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)-2-thiophen-2-ylsulfonylethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 51449246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).