4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H19F3N4O5S — CID 122192286

IUPAC4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H19F3N4O5S/c1-17-7-12(25-32(29,30)24-3)18(2,31-17)14-13(17)15(27)26(16(14)28)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24-25H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyNXVXNITYXISAKI-ZVPUSRDESA-N
MW472.45 g/mol
LogP1.06
Rot. Bonds4

About 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 122192286) has the molecular formula C19H19F3N4O5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID122192286
Molecular FormulaC19H19F3N4O5S
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC Name4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H19F3N4O5S/c1-17-7-12(25-32(29,30)24-3)18(2,31-17)14-13(17)15(27)26(16(14)28)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24-25H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1
InChIKeyNXVXNITYXISAKI-ZVPUSRDESA-N
XLogP1.06
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 122192286) is 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(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 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NXVXNITYXISAKI-ZVPUSRDESA-N. The full InChI is InChI=1S/C19H19F3N4O5S/c1-17-7-12(25-32(29,30)24-3)18(2,31-17)14-13(17)15(27)26(16(14)28)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14,24-25H,7H2,1-3H3/t12-,13-,14+,17+,18+/m1/s1.
What are the key properties of 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 472.45 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,5R,7S,7aS)-4,7-dimethyl-5-(methylsulfamoylamino)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122192286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).