(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide

C25H20F3N3O6S — CID 45380191

IUPAC(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide
SMILESO=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O6S/c26-25(27,28)20-8-4-3-5-17(20)15-9-11-16(12-10-15)38(36,37)30-21(22(32)29-35)13-14-31-23(33)18-6-1-2-7-19(18)24(31)34/h1-12,21,30,35H,13-14H2,(H,29,32)/t21-/m1/s1
InChIKeyHOKBADYASDUFAM-OAQYLSRUSA-N
MW547.51 g/mol
LogP3.21
Rot. Bonds8

About (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide

(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide (PubChem CID 45380191) has the molecular formula C25H20F3N3O6S and a molecular weight of 547.51 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide
PubChem CID45380191
Molecular FormulaC25H20F3N3O6S
Molecular Weight547.51 g/mol
Exact Mass547.10
IUPAC Name(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide
SMILESO=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N3O6S/c26-25(27,28)20-8-4-3-5-17(20)15-9-11-16(12-10-15)38(36,37)30-21(22(32)29-35)13-14-31-23(33)18-6-1-2-7-19(18)24(31)34/h1-12,21,30,35H,13-14H2,(H,29,32)/t21-/m1/s1
InChIKeyHOKBADYASDUFAM-OAQYLSRUSA-N
XLogP3.21
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide?
The IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide (CID 45380191) is (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide.
What is the SMILES notation for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide?
The canonical SMILES for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide is O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide?
The InChIKey is HOKBADYASDUFAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20F3N3O6S/c26-25(27,28)20-8-4-3-5-17(20)15-9-11-16(12-10-15)38(36,37)30-21(22(32)29-35)13-14-31-23(33)18-6-1-2-7-19(18)24(31)34/h1-12,21,30,35H,13-14H2,(H,29,32)/t21-/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide?
(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide has a molecular weight of 547.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 45380191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).