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

C26H22F3N3O5S — CID 20629322

IUPAC4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C26H22F3N3O5S/c1-25(2,3)38(36,37)31-17-8-4-15(5-9-17)22(33)30-18-10-13-20-21(14-18)24(35)32(23(20)34)19-11-6-16(7-12-19)26(27,28)29/h4-14,31H,1-3H3,(H,30,33)
InChIKeyXTRNJGOXHLGUSD-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.30
Rot. Bonds5

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

4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide (PubChem CID 20629322) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide
PubChem CID20629322
Molecular FormulaC26H22F3N3O5S
Molecular Weight545.54 g/mol
Exact Mass545.12
IUPAC Name4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C26H22F3N3O5S/c1-25(2,3)38(36,37)31-17-8-4-15(5-9-17)22(33)30-18-10-13-20-21(14-18)24(35)32(23(20)34)19-11-6-16(7-12-19)26(27,28)29/h4-14,31H,1-3H3,(H,30,33)
InChIKeyXTRNJGOXHLGUSD-UHFFFAOYSA-N
XLogP5.30
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.30
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 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide (CID 20629322) is 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide is CC(C)(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 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide?
The InChIKey is XTRNJGOXHLGUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c1-25(2,3)38(36,37)31-17-8-4-15(5-9-17)22(33)30-18-10-13-20-21(14-18)24(35)32(23(20)34)19-11-6-16(7-12-19)26(27,28)29/h4-14,31H,1-3H3,(H,30,33).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide?
4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide has a molecular weight of 545.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]benzamide is sourced from PubChem (CID 20629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).