N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

C26H30F3N3O6S2 — CID 146211098

About N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (PubChem CID 146211098) has the molecular formula C26H30F3N3O6S2 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
• PubChem CID: 146211098
• Molecular Formula: C26H30F3N3O6S2
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2cc(F)c(F)c(F)c2)C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C26H30F3N3O6S2/c1-2-39(34,35)30-17-20-4-3-9-32(20)40(36,37)21-7-5-19(6-8-21)22(26(33)31-10-12-38-13-11-31)14-18-15-23(27)25(29)24(28)16-18/h2,5-8,15-16,20,22,30H,1,3-4,9-14,17H2/t20-,22?/m1/s1
• InChIKey: AOUZLWVBDILLAW-PSDZMVHGSA-N
• XLogP: 2.51
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (CID 146211098) is N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2cc(F)c(F)c(F)c2)C(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

The InChIKey is AOUZLWVBDILLAW-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H30F3N3O6S2/c1-2-39(34,35)30-17-20-4-3-9-32(20)40(36,37)21-7-5-19(6-8-21)22(26(33)31-10-12-38-13-11-31)14-18-15-23(27)25(29)24(28)16-18/h2,5-8,15-16,20,22,30H,1,3-4,9-14,17H2/t20-,22?/m1/s1.

What are the key properties of N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?

N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide has a molecular weight of 601.67 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).