N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

C22H16F3N3O5S — CID 118204961

IUPACN-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C22H16F3N3O5S/c1-33-17-9-8-16(27-34(31,32)15-6-4-14(5-7-15)22(23,24)25)18-19(17)21(30)28(20(18)29)12-13-3-2-10-26-11-13/h2-11,27H,12H2,1H3
InChIKeyDZFYDOFLEIUBQM-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.71
Rot. Bonds6

About N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 118204961) has the molecular formula C22H16F3N3O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID118204961
Molecular FormulaC22H16F3N3O5S
Molecular Weight491.45 g/mol
Exact Mass491.08
IUPAC NameN-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C22H16F3N3O5S/c1-33-17-9-8-16(27-34(31,32)15-6-4-14(5-7-15)22(23,24)25)18-19(17)21(30)28(20(18)29)12-13-3-2-10-26-11-13/h2-11,27H,12H2,1H3
InChIKeyDZFYDOFLEIUBQM-UHFFFAOYSA-N
XLogP3.71
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.71
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-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204746
4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204867
4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204615
4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 159534926
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204685
4-methoxy-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 51109070
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
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733

Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 118204961) is N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DZFYDOFLEIUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5S/c1-33-17-9-8-16(27-34(31,32)15-6-4-14(5-7-15)22(23,24)25)18-19(17)21(30)28(20(18)29)12-13-3-2-10-26-11-13/h2-11,27H,12H2,1H3.
What are the key properties of N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 491.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118204961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).