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

C20H20F3N3O5S — CID 10195470

IUPAC(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide
SMILESCCNS(=O)(=O)[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/C20H20F3N3O5S/c1-4-25-32(29,30)13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18?,19?/m1/s1
InChIKeyPNDNYQOMSZYRCC-UMWKCDSESA-N
MW471.46 g/mol
LogP1.94
Rot. Bonds4

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

(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide (PubChem CID 10195470) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide.

Molecular Properties

Compound Name(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide
PubChem CID10195470
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide
SMILESCCNS(=O)(=O)[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/C20H20F3N3O5S/c1-4-25-32(29,30)13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18?,19?/m1/s1
InChIKeyPNDNYQOMSZYRCC-UMWKCDSESA-N
XLogP1.94
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide with MolForge

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Related Compounds

4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
ethyl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10310509
[(3aS,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] sulfamate
CID 162578967
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
propyl N-[(3aS,4R,5S,7R,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 70917398
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(3aR,5S,7aS)-5-(difluoromethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 71020681
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] acetate
CID 23394944

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide?
The IUPAC name of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide (CID 10195470) is (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide.
What is the SMILES notation for (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide?
The canonical SMILES for (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide is CCNS(=O)(=O)[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]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide?
The InChIKey is PNDNYQOMSZYRCC-UMWKCDSESA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-4-25-32(29,30)13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18?,19?/m1/s1.
What are the key properties of (3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide?
(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide has a molecular weight of 471.46 g/mol, XLogP of 1.94, 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]-N-ethyl-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-sulfonamide is sourced from PubChem (CID 10195470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).