2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide

C22H25NO4S3 — CID 41193478

IUPAC2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccs2)cc1
InChIInChI=1S/C22H25NO4S3/c1-15-7-9-19(10-8-15)29(24,25)21(20-6-5-11-28-20)14-23-30(26,27)22-17(3)12-16(2)13-18(22)4/h5-13,21,23H,14H2,1-4H3/t21-/m0/s1
InChIKeyORZZXCADWVRLLD-NRFANRHFSA-N
MW463.65 g/mol
LogP4.48
Rot. Bonds7

About 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide

2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide (PubChem CID 41193478) has the molecular formula C22H25NO4S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
PubChem CID41193478
Molecular FormulaC22H25NO4S3
Molecular Weight463.65 g/mol
Exact Mass463.09
IUPAC Name2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccs2)cc1
InChIInChI=1S/C22H25NO4S3/c1-15-7-9-19(10-8-15)29(24,25)21(20-6-5-11-28-20)14-23-30(26,27)22-17(3)12-16(2)13-18(22)4/h5-13,21,23H,14H2,1-4H3/t21-/m0/s1
InChIKeyORZZXCADWVRLLD-NRFANRHFSA-N
XLogP4.48
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 41193669
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
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
4-fluoro-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 16829644
4-methoxy-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18574221
4-methoxy-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193508
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 41193427
N-(2-hydroxy-2-thiophen-2-ylethyl)-2,4,6-trimethylbenzenesulfonamide
CID 90500302
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 41193593
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
CID 90524165
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide
CID 9162464

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide (CID 41193478) is 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccs2)cc1.
What is the InChIKey of 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide?
The InChIKey is ORZZXCADWVRLLD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25NO4S3/c1-15-7-9-19(10-8-15)29(24,25)21(20-6-5-11-28-20)14-23-30(26,27)22-17(3)12-16(2)13-18(22)4/h5-13,21,23H,14H2,1-4H3/t21-/m0/s1.
What are the key properties of 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide?
2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide has a molecular weight of 463.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide is sourced from PubChem (CID 41193478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).