4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C22H15Cl2F3N3O4S+ — CID 118204867

IUPAC4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[n+]1cccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3C2=O)c1
InChIInChI=1S/C22H14Cl2F3N3O4S/c1-29-8-2-3-12(10-29)11-30-20(31)18-16(24)6-7-17(19(18)21(30)32)28-35(33,34)13-4-5-15(23)14(9-13)22(25,26)27/h2-10H,11H2,1H3/p+1
InChIKeyXWYGDVNPXLQRGM-UHFFFAOYSA-O
MW545.35 g/mol
LogP4.43
Rot. Bonds5

About 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 118204867) has the molecular formula C22H15Cl2F3N3O4S+ and a molecular weight of 545.35 g/mol. Its IUPAC name is 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID118204867
Molecular FormulaC22H15Cl2F3N3O4S+
Molecular Weight545.35 g/mol
Exact Mass544.01
IUPAC Name4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[n+]1cccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3C2=O)c1
InChIInChI=1S/C22H14Cl2F3N3O4S/c1-29-8-2-3-12(10-29)11-30-20(31)18-16(24)6-7-17(19(18)21(30)32)28-35(33,34)13-4-5-15(23)14(9-13)22(25,26)27/h2-10H,11H2,1H3/p+1
InChIKeyXWYGDVNPXLQRGM-UHFFFAOYSA-O
XLogP4.43
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204685
4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
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
4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 134501935
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204961
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
4-chloro-N-(2-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536176
4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 137447672
4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204615
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738701

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 118204867) is 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is C[n+]1cccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3C2=O)c1.
What is the InChIKey of 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XWYGDVNPXLQRGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14Cl2F3N3O4S/c1-29-8-2-3-12(10-29)11-30-20(31)18-16(24)6-7-17(19(18)21(30)32)28-35(33,34)13-4-5-15(23)14(9-13)22(25,26)27/h2-10H,11H2,1H3/p+1.
What are the key properties of 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 545.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118204867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).