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

C24H28FN9O2S2 — CID 174595675

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide (PubChem CID 174595675) has the molecular formula C24H28FN9O2S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 174595675
• Molecular Formula: C24H28FN9O2S2
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(N3CCN(c4ncnc5[nH]cc(N6CCC(F)C6)c45)CC3)cc2)s1
• InChI: InChI=1S/C24H28FN9O2S2/c1-2-20-29-30-24(37-20)31-38(35,36)18-5-3-17(4-6-18)32-9-11-33(12-10-32)23-21-19(34-8-7-16(25)14-34)13-26-22(21)27-15-28-23/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,31)(H,26,27,28)
• InChIKey: FAXOQCVYPHPYDC-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide (CID 174595675) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide.

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

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(N3CCN(c4ncnc5[nH]cc(N6CCC(F)C6)c45)CC3)cc2)s1.

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

The InChIKey is FAXOQCVYPHPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O2S2/c1-2-20-29-30-24(37-20)31-38(35,36)18-5-3-17(4-6-18)32-9-11-33(12-10-32)23-21-19(34-8-7-16(25)14-34)13-26-22(21)27-15-28-23/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,31)(H,26,27,28).

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 557.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 174595675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).