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

C25H22F3N3O5S — CID 10280173

IUPACN-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILESCC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H22F3N3O5S/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/h2-8,13,19-20,30H,9-12H2,1H3
InChIKeyFHKIRVPVITWEQP-UHFFFAOYSA-N
MW533.53 g/mol
LogP3.37
Rot. Bonds6

About N-[2-[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-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (PubChem CID 10280173) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
PubChem CID10280173
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC NameN-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILESCC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H22F3N3O5S/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/h2-8,13,19-20,30H,9-12H2,1H3
InChIKeyFHKIRVPVITWEQP-UHFFFAOYSA-N
XLogP3.37
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.37
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 N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (CID 10280173) is N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is CC12CCC(CCNS(=O)(=O)c3ccccc3)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The InChIKey is FHKIRVPVITWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/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/h2-8,13,19-20,30H,9-12H2,1H3.
What are the key properties of N-[2-[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-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 533.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 10280173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).