[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C28H30F2N2O7S — CID 2493674

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 2493674) has the molecular formula C28H30F2N2O7S and a molecular weight of 576.62 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
• PubChem CID: 2493674
• Molecular Formula: C28H30F2N2O7S
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.17
• IUPAC Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C28H30F2N2O7S/c1-17-12-25(20(4)32(17)22-8-10-23(11-9-22)39-28(29)30)26(33)16-37-27(34)21-6-5-7-24(13-21)40(35,36)31-14-18(2)38-19(3)15-31/h5-13,18-19,28H,14-16H2,1-4H3/t18-,19+
• InChIKey: CQMTZCDBYCYRNB-KDURUIRLSA-N
• XLogP: 4.53
• TPSA: 104.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 2493674) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The InChIKey is CQMTZCDBYCYRNB-KDURUIRLSA-N. The full InChI is InChI=1S/C28H30F2N2O7S/c1-17-12-25(20(4)32(17)22-8-10-23(11-9-22)39-28(29)30)26(33)16-37-27(34)21-6-5-7-24(13-21)40(35,36)31-14-18(2)38-19(3)15-31/h5-13,18-19,28H,14-16H2,1-4H3/t18-,19+.

What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 576.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 2493674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).