N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide

C25H20F3N3O5S — CID 20629319

IUPACN-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C25H20F3N3O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28/h3-14,30H,1-2H3,(H,29,32)
InChIKeyMVYZEIMRVOHNLK-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.91
Rot. Bonds6

About N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide

N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide (PubChem CID 20629319) has the molecular formula C25H20F3N3O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
PubChem CID20629319
Molecular FormulaC25H20F3N3O5S
Molecular Weight531.51 g/mol
Exact Mass531.11
IUPAC NameN-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C25H20F3N3O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28/h3-14,30H,1-2H3,(H,29,32)
InChIKeyMVYZEIMRVOHNLK-UHFFFAOYSA-N
XLogP4.91
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide (CID 20629319) is N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide is CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The InChIKey is MVYZEIMRVOHNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28/h3-14,30H,1-2H3,(H,29,32).
What are the key properties of N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide has a molecular weight of 531.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 20629319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).