2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C₅₂H₄₆F₆N₁₂O₈S₂ — CID 118514051

About 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118514051) has the molecular formula C₅₂H₄₆F₆N₁₂O₈S₂ and a molecular weight of 1145.14 g/mol. Its IUPAC name is 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 118514051
• Molecular Formula: C₅₂H₄₆F₆N₁₂O₈S₂
• Molecular Weight: 1145.14 g/mol
• Exact Mass: 1144.29
• IUPAC Name: 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
• InChI: InChI=1S/2C26H23F3N6O4S/c2*1-35(23-13-14-31-25(34-23)33-19-3-2-4-22(16-19)40(30,37)38)20-9-5-17(6-10-20)15-24(36)32-18-7-11-21(12-8-18)39-26(27,28)29/h2*2-14,16H,15H2,1H3,(H,32,36)(H2,30,37,38)(H,31,33,34)
• InChIKey: SFQKAMKNDWPVOJ-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 279.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.14
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 118514051) is 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.

What is the InChIKey of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is SFQKAMKNDWPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23F3N6O4S/c2*1-35(23-13-14-31-25(34-23)33-19-3-2-4-22(16-19)40(30,37)38)20-9-5-17(6-10-20)15-24(36)32-18-7-11-21(12-8-18)39-26(27,28)29/h2*2-14,16H,15H2,1H3,(H,32,36)(H2,30,37,38)(H,31,33,34).

What are the key properties of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 1145.14 g/mol, XLogP of 9.43, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118514051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118514051 — identifiers, structure, computed properties (public domain)

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