N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide

C23H16F3N3O5S — CID 118205023

IUPACN-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1
InChIInChI=1S/C23H16F3N3O5S/c24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14/h1-2,5-13,28H,3-4H2
InChIKeyXLYKIUKZYNFJQD-UHFFFAOYSA-N
MW503.46 g/mol
LogP4.46
Rot. Bonds6

About N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 118205023) has the molecular formula C23H16F3N3O5S and a molecular weight of 503.46 g/mol. Its IUPAC name is N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID118205023
Molecular FormulaC23H16F3N3O5S
Molecular Weight503.46 g/mol
Exact Mass503.08
IUPAC NameN-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1
InChIInChI=1S/C23H16F3N3O5S/c24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14/h1-2,5-13,28H,3-4H2
InChIKeyXLYKIUKZYNFJQD-UHFFFAOYSA-N
XLogP4.46
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197471
4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 161026853
N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 146876675
4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197598
4-cyclopropyl-7-nitro-2-pyridin-3-ylisoindole-1,3-dione
CID 118197463
N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123627994
(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 134032446
N-(2-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 26952500
4-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3813923
N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204961
N-(3-fluoro-4-pyridinyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 122135835
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71786437

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 118205023) is N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide is O=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1.
What is the InChIKey of N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XLYKIUKZYNFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O5S/c24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14/h1-2,5-13,28H,3-4H2.
What are the key properties of N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 503.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 118205023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).