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

C23H18F3N7O2S2 — CID 25059173

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 25059173) has the molecular formula C23H18F3N7O2S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 25059173
• Molecular Formula: C23H18F3N7O2S2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.09
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(Nc3ncnc4[nH]cc(-c5ccc(C(F)(F)F)cc5)c34)cc2)s1
• InChI: InChI=1S/C23H18F3N7O2S2/c1-2-18-31-32-22(36-18)33-37(34,35)16-9-7-15(8-10-16)30-21-19-17(11-27-20(19)28-12-29-21)13-3-5-14(6-4-13)23(24,25)26/h3-12H,2H2,1H3,(H,32,33)(H2,27,28,29,30)
• InChIKey: DVLVAYHIFGDKGC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 25059173) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

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

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(Nc3ncnc4[nH]cc(-c5ccc(C(F)(F)F)cc5)c34)cc2)s1.

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

The InChIKey is DVLVAYHIFGDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2S2/c1-2-18-31-32-22(36-18)33-37(34,35)16-9-7-15(8-10-16)30-21-19-17(11-27-20(19)28-12-29-21)13-3-5-14(6-4-13)23(24,25)26/h3-12H,2H2,1H3,(H,32,33)(H2,27,28,29,30).

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 545.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25059173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).