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

C22H23ClN8O2S3 — CID 58497280

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

4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 58497280) has the molecular formula C22H23ClN8O2S3 and a molecular weight of 563.13 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 58497280
• Molecular Formula: C22H23ClN8O2S3
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.08
• IUPAC Name: 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)cc2)s1
• InChI: InChI=1S/C22H23ClN8O2S3/c1-2-17-27-28-22(35-17)29-36(32,33)15-5-3-14(4-6-15)11-18(34)30-7-9-31(10-8-30)21-19-16(23)12-24-20(19)25-13-26-21/h3-6,12-13H,2,7-11H2,1H3,(H,28,29)(H,24,25,26)
• InChIKey: ZFHLSXRPRWRPNR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 58497280) is 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)cc2)s1.

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

The InChIKey is ZFHLSXRPRWRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O2S3/c1-2-17-27-28-22(35-17)29-36(32,33)15-5-3-14(4-6-15)11-18(34)30-7-9-31(10-8-30)21-19-16(23)12-24-20(19)25-13-26-21/h3-6,12-13H,2,7-11H2,1H3,(H,28,29)(H,24,25,26).

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

4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 563.13 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58497280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).