1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C20H18ClF4N5O3S2 — CID 87304520

About 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 87304520) has the molecular formula C20H18ClF4N5O3S2 and a molecular weight of 551.98 g/mol. Its IUPAC name is 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 87304520
• Molecular Formula: C20H18ClF4N5O3S2
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.05
• IUPAC Name: 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: NS(=O)(=O)C(CC(F)(F)F)c1cccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F
• InChI: InChI=1S/C20H18ClF4N5O3S2/c21-18-27-5-4-13(28-18)17-16(29-19(34-17)30-6-8-33-9-7-30)12-3-1-2-11(15(12)22)14(35(26,31)32)10-20(23,24)25/h1-5,14H,6-10H2,(H2,26,31,32)
• InChIKey: UKWJXXAWMSUNTM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 87304520) is 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is NS(=O)(=O)C(CC(F)(F)F)c1cccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F.

What is the InChIKey of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is UKWJXXAWMSUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O3S2/c21-18-27-5-4-13(28-18)17-16(29-19(34-17)30-6-8-33-9-7-30)12-3-1-2-11(15(12)22)14(35(26,31)32)10-20(23,24)25/h1-5,14H,6-10H2,(H2,26,31,32).

What are the key properties of 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 551.98 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 87304520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).