(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole

C20H21F3N4O5S — CID 10238967

IUPAC(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole
SMILESCN(C)S(=O)(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H21F3N4O5S/c1-18-8-13(25-33(30,31)26(3)4)19(2,32-18)15-14(18)16(28)27(17(15)29)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,8H2,1-4H3/t13-,14-,15+,18?,19?/m1/s1
InChIKeyIDXNJHQDLMDYFX-UMWKCDSESA-N
MW486.47 g/mol
LogP1.40
Rot. Bonds4

About (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole

(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole (PubChem CID 10238967) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole.

Molecular Properties

Compound Name(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole
PubChem CID10238967
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole
SMILESCN(C)S(=O)(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H21F3N4O5S/c1-18-8-13(25-33(30,31)26(3)4)19(2,32-18)15-14(18)16(28)27(17(15)29)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,8H2,1-4H3/t13-,14-,15+,18?,19?/m1/s1
InChIKeyIDXNJHQDLMDYFX-UMWKCDSESA-N
XLogP1.40
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole?
The IUPAC name of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole (CID 10238967) is (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole.
What is the SMILES notation for (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole?
The canonical SMILES for (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole is CN(C)S(=O)(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole?
The InChIKey is IDXNJHQDLMDYFX-UMWKCDSESA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c1-18-8-13(25-33(30,31)26(3)4)19(2,32-18)15-14(18)16(28)27(17(15)29)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,8H2,1-4H3/t13-,14-,15+,18?,19?/m1/s1.
What are the key properties of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole?
(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole has a molecular weight of 486.47 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-(dimethylsulfamoylamino)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole is sourced from PubChem (CID 10238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).