N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide

C46H40Cl2F6N8O5S4 — CID 161200599

About N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide

N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide (PubChem CID 161200599) has the molecular formula C46H40Cl2F6N8O5S4 and a molecular weight of 1113.13 g/mol. Its IUPAC name is N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide
• PubChem CID: 161200599
• Molecular Formula: C46H40Cl2F6N8O5S4
• Molecular Weight: 1113.13 g/mol
• Exact Mass: 1111.22
• IUPAC Name: N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide
• SMILES: O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.[2H]C([2H])([2H])C(C(N)=S)(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C(C)(c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1)C([2H])([2H])[2H]
• InChI: InChI=1S/C23H18ClF3N4O2S2.C18H11ClF3N3O3S.C5H11NS/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-35(32,33)20-13(25)7-5-8-14(20)26;19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21;1-5(2,3)4(6)7/h4-11,31H,1-3H3;1-8,25H,9H2;1-3H3,(H2,6,7)/i1D3,2D3;;1D3,2D3,3D3
• InChIKey: UUXSTGBNZCBLLO-YJSQZDLYSA-N
• XLogP: 11.53
• TPSA: 199.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.13
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide?

The IUPAC name of N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide (CID 161200599) is N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide.

What is the SMILES notation for N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide?

The canonical SMILES for N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide is O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F.[2H]C([2H])([2H])C(C(N)=S)(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])([2H])C(C)(c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1)C([2H])([2H])[2H].

What is the InChIKey of N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide?

The InChIKey is UUXSTGBNZCBLLO-YJSQZDLYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S2.C18H11ClF3N3O3S.C5H11NS/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-35(32,33)20-13(25)7-5-8-14(20)26;19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21;1-5(2,3)4(6)7/h4-11,31H,1-3H3;1-8,25H,9H2;1-3H3,(H2,6,7)/i1D3,2D3;;1D3,2D3,3D3.

What are the key properties of N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide?

N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide has a molecular weight of 1113.13 g/mol, XLogP of 11.53, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanethioamide is sourced from PubChem (CID 161200599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).