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

C28H32N2O3S2 — CID 93125107

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

4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (PubChem CID 93125107) has the molecular formula C28H32N2O3S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 93125107
• Molecular Formula: C28H32N2O3S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C28H32N2O3S2/c1-19(2)20-9-13-24(14-10-20)30-26(31)18-34-27(30)21-7-6-8-23(17-21)29-35(32,33)25-15-11-22(12-16-25)28(3,4)5/h6-17,19,27,29H,18H2,1-5H3/t27-/m0/s1
• InChIKey: FQPWBJHNBLZZFQ-MHZLTWQESA-N
• XLogP: 6.69
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	6.69
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)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide (CID 93125107) is 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is CC(C)c1ccc(N2C(=O)CS[C@H]2c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.

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

The InChIKey is FQPWBJHNBLZZFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O3S2/c1-19(2)20-9-13-24(14-10-20)30-26(31)18-34-27(30)21-7-6-8-23(17-21)29-35(32,33)25-15-11-22(12-16-25)28(3,4)5/h6-17,19,27,29H,18H2,1-5H3/t27-/m0/s1.

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

4-tert-butyl-N-[3-[(2S)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 508.71 g/mol, XLogP of 6.69, 6 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)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 93125107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).