4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide

C27H30N2O3S2 — CID 93125415

About 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 93125415) has the molecular formula C27H30N2O3S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 93125415
• Molecular Formula: C27H30N2O3S2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
• SMILES: Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C
• InChI: InChI=1S/C27H30N2O3S2/c1-18-9-12-23(15-19(18)2)29-25(30)17-33-26(29)20-7-6-8-22(16-20)28-34(31,32)24-13-10-21(11-14-24)27(3,4)5/h6-16,26,28H,17H2,1-5H3/t26-/m0/s1
• InChIKey: ZPYITLOEILGFGF-SANMLTNESA-N
• XLogP: 6.18
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (CID 93125415) is 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1C.

What is the InChIKey of 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?

The InChIKey is ZPYITLOEILGFGF-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N2O3S2/c1-18-9-12-23(15-19(18)2)29-25(30)17-33-26(29)20-7-6-8-22(16-20)28-34(31,32)24-13-10-21(11-14-24)27(3,4)5/h6-16,26,28H,17H2,1-5H3/t26-/m0/s1.

What are the key properties of 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?

4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 494.68 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 93125415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).