[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate

C21H17F5N2O7S — CID 162568027

IUPAC[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESC[C@H](COC(=O)ON1C(=O)CCC1=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F5N2O7S/c1-12(11-34-20(31)35-27-18(29)8-9-19(27)30)28(17-10-14(22)4-7-16(17)23)36(32,33)15-5-2-13(3-6-15)21(24,25)26/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyQVNIJHQQCUXMFS-GFCCVEGCSA-N
MW536.43 g/mol
LogP3.78
Rot. Bonds7

About [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate

[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 162568027) has the molecular formula C21H17F5N2O7S and a molecular weight of 536.43 g/mol. Its IUPAC name is [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID162568027
Molecular FormulaC21H17F5N2O7S
Molecular Weight536.43 g/mol
Exact Mass536.07
IUPAC Name[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESC[C@H](COC(=O)ON1C(=O)CCC1=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F5N2O7S/c1-12(11-34-20(31)35-27-18(29)8-9-19(27)30)28(17-10-14(22)4-7-16(17)23)36(32,33)15-5-2-13(3-6-15)21(24,25)26/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyQVNIJHQQCUXMFS-GFCCVEGCSA-N
XLogP3.78
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate (CID 162568027) is [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate is C[C@H](COC(=O)ON1C(=O)CCC1=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is QVNIJHQQCUXMFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17F5N2O7S/c1-12(11-34-20(31)35-27-18(29)8-9-19(27)30)28(17-10-14(22)4-7-16(17)23)36(32,33)15-5-2-13(3-6-15)21(24,25)26/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate?
[(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 536.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,5-difluoro-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)propyl] (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 162568027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).