(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C26H38F3N3O7S — CID 68986321

About (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68986321) has the molecular formula C26H38F3N3O7S and a molecular weight of 593.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 68986321
• Molecular Formula: C26H38F3N3O7S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.24
• IUPAC Name: (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CN[C@@H](CC(C)C)C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H34F3N3O3S.C4H4O4/c1-15(2)13-20(26-5)21(29)27-11-9-18(10-12-27)28(16(3)4)32(30,31)19-8-6-7-17(14-19)22(23,24)25;5-3(6)1-2-4(7)8/h6-8,14-16,18,20,26H,9-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-;/m0./s1
• InChIKey: WPNRHMAGWGBGJV-WNGBCCIYSA-N
• XLogP: 3.44
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 68986321) is (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CN[C@@H](CC(C)C)C(=O)N1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WPNRHMAGWGBGJV-WNGBCCIYSA-N. The full InChI is InChI=1S/C22H34F3N3O3S.C4H4O4/c1-15(2)13-20(26-5)21(29)27-11-9-18(10-12-27)28(16(3)4)32(30,31)19-8-6-7-17(14-19)22(23,24)25;5-3(6)1-2-4(7)8/h6-8,14-16,18,20,26H,9-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?

(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 593.67 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68986321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).