4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C28H27N7O2S3 — CID 58497266

About 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58497266) has the molecular formula C28H27N7O2S3 and a molecular weight of 589.77 g/mol. Its IUPAC name is 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 58497266
• Molecular Formula: C28H27N7O2S3
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.14
• IUPAC Name: 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)Nc6nccs6)cc5)CC4)c23)cc1
• InChI: InChI=1S/C28H27N7O2S3/c1-19-2-6-21(7-3-19)23-17-30-26-25(23)27(32-18-31-26)35-13-11-34(12-14-35)24(38)16-20-4-8-22(9-5-20)40(36,37)33-28-29-10-15-39-28/h2-10,15,17-18H,11-14,16H2,1H3,(H,29,33)(H,30,31,32)
• InChIKey: LVEOUYUUGMBMTI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58497266) is 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(-c2c[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(S(=O)(=O)Nc6nccs6)cc5)CC4)c23)cc1.

What is the InChIKey of 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is LVEOUYUUGMBMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S3/c1-19-2-6-21(7-3-19)23-17-30-26-25(23)27(32-18-31-26)35-13-11-34(12-14-35)24(38)16-20-4-8-22(9-5-20)40(36,37)33-28-29-10-15-39-28/h2-10,15,17-18H,11-14,16H2,1H3,(H,29,33)(H,30,31,32).

What are the key properties of 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 589.77 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58497266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).