N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C23H14F3N3O5S — CID 140762027

IUPACN-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILES[C-]#[N+]c1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)c1
InChIInChI=1S/C23H14F3N3O5S/c1-27-15-5-2-4-14(12-15)13-29-21(30)18-6-3-7-19(20(18)22(29)31)28-35(32,33)17-10-8-16(9-11-17)34-23(24,25)26/h2-12,28H,13H2
InChIKeyQXSXGQLARIIHEY-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.73
Rot. Bonds6

About N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 140762027) has the molecular formula C23H14F3N3O5S and a molecular weight of 501.44 g/mol. Its IUPAC name is N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID140762027
Molecular FormulaC23H14F3N3O5S
Molecular Weight501.44 g/mol
Exact Mass501.06
IUPAC NameN-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILES[C-]#[N+]c1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)c1
InChIInChI=1S/C23H14F3N3O5S/c1-27-15-5-2-4-14(12-15)13-29-21(30)18-6-3-7-19(20(18)22(29)31)28-35(32,33)17-10-8-16(9-11-17)34-23(24,25)26/h2-12,28H,13H2
InChIKeyQXSXGQLARIIHEY-UHFFFAOYSA-N
XLogP4.73
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 140762027) is N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is [C-]#[N+]c1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)c1.
What is the InChIKey of N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QXSXGQLARIIHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O5S/c1-27-15-5-2-4-14(12-15)13-29-21(30)18-6-3-7-19(20(18)22(29)31)28-35(32,33)17-10-8-16(9-11-17)34-23(24,25)26/h2-12,28H,13H2.
What are the key properties of N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 501.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 140762027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).