N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide

C24H20F3N3O5S — CID 91581960

IUPACN-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCNS(=O)(=O)c4ccccc4)CCC3O2)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O5S/c1-28-17-8-7-14(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/h2-8,13,18,29,31-32H,9-12H2
InChIKeyWVUWIMPJGNGJIF-UHFFFAOYSA-N
MW519.50 g/mol
LogP4.89
Rot. Bonds6

About N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide

N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (PubChem CID 91581960) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
PubChem CID91581960
Molecular FormulaC24H20F3N3O5S
Molecular Weight519.50 g/mol
Exact Mass519.11
IUPAC NameN-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCNS(=O)(=O)c4ccccc4)CCC3O2)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O5S/c1-28-17-8-7-14(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/h2-8,13,18,29,31-32H,9-12H2
InChIKeyWVUWIMPJGNGJIF-UHFFFAOYSA-N
XLogP4.89
TPSA105.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide (CID 91581960) is N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCNS(=O)(=O)c4ccccc4)CCC3O2)cc1C(F)(F)F.
What is the InChIKey of N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
The InChIKey is WVUWIMPJGNGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c1-28-17-8-7-14(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/h2-8,13,18,29,31-32H,9-12H2.
What are the key properties of N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide?
N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 519.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91581960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).