N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide

C49H42F6N6O10S2 — CID 161328304

IUPACN-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILESCC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4CCC(CCNS(=O)(=O)c5ccccc5)(O4)[C@@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O5S.C24H20F3N3O5S/c1-23-9-10-24(36-23,11-12-30-37(34,35)17-5-3-2-4-6-17)20-19(23)21(32)31(22(20)33)16-8-7-15(14-29)18(13-16)25(26,27)28;1-28-17-8-7-14(13-16(17)24(25,26)27)30-21(31)19-18-9-10-23(35-18,20(19)22(30)32)11-12-29-36(33,34)15-5-3-2-4-6-15/h2-8,13,19-20,30H,9-12H2,1H3;2-8,13,18-20,29H,9-12H2/t19-,20+,23?,24?;18?,19-,20+,23?/m01/s1
InChIKeyVLBNCRKCBVFAOH-GAVHOICZSA-N
MW1053.03 g/mol
LogP7.03
Rot. Bonds12

About N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide

N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (PubChem CID 161328304) has the molecular formula C49H42F6N6O10S2 and a molecular weight of 1053.03 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
PubChem CID161328304
Molecular FormulaC49H42F6N6O10S2
Molecular Weight1053.03 g/mol
Exact Mass1052.23
IUPAC NameN-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILESCC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4CCC(CCNS(=O)(=O)c5ccccc5)(O4)[C@@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O5S.C24H20F3N3O5S/c1-23-9-10-24(36-23,11-12-30-37(34,35)17-5-3-2-4-6-17)20-19(23)21(32)31(22(20)33)16-8-7-15(14-29)18(13-16)25(26,27)28;1-28-17-8-7-14(13-16(17)24(25,26)27)30-21(31)19-18-9-10-23(35-18,20(19)22(30)32)11-12-29-36(33,34)15-5-3-2-4-6-15/h2-8,13,19-20,30H,9-12H2,1H3;2-8,13,18-20,29H,9-12H2/t19-,20+,23?,24?;18?,19-,20+,23?/m01/s1
InChIKeyVLBNCRKCBVFAOH-GAVHOICZSA-N
XLogP7.03
TPSA213.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.03
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-(2-phenoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537899
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,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537808
4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile;(3aS,5R,7aR)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157118852
methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 68906156
N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 69382009
N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 91357485
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68906133
N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 91581960
(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
CID 58757308
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (CID 161328304) is N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is CC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.[C-]#[N+]c1ccc(N2C(=O)[C@@H]3C4CCC(CCNS(=O)(=O)c5ccccc5)(O4)[C@@H]3C2=O)cc1C(F)(F)F.
What is the InChIKey of N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The InChIKey is VLBNCRKCBVFAOH-GAVHOICZSA-N. The full InChI is InChI=1S/C25H22F3N3O5S.C24H20F3N3O5S/c1-23-9-10-24(36-23,11-12-30-37(34,35)17-5-3-2-4-6-17)20-19(23)21(32)31(22(20)33)16-8-7-15(14-29)18(13-16)25(26,27)28;1-28-17-8-7-14(13-16(17)24(25,26)27)30-21(31)19-18-9-10-23(35-18,20(19)22(30)32)11-12-29-36(33,34)15-5-3-2-4-6-15/h2-8,13,19-20,30H,9-12H2,1H3;2-8,13,18-20,29H,9-12H2/t19-,20+,23?,24?;18?,19-,20+,23?/m01/s1.
What are the key properties of N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 1053.03 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 161328304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).