4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide

C24H16Cl2F3N3O4S — CID 162572010

IUPAC4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCC1(Cl)C=CC(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccc(C#N)c2)C3=O)=CC1C(F)(F)F
InChIInChI=1S/C24H16Cl2F3N3O4S/c1-23(26)8-7-15(10-18(23)24(27,28)29)37(35,36)31-17-6-5-16(25)19-20(17)22(34)32(21(19)33)12-14-4-2-3-13(9-14)11-30/h2-10,18,31H,12H2,1H3
InChIKeySNNFPDOOROSXMZ-UHFFFAOYSA-N
MW570.38 g/mol
LogP5.38
Rot. Bonds5

About 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide

4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide (PubChem CID 162572010) has the molecular formula C24H16Cl2F3N3O4S and a molecular weight of 570.38 g/mol. Its IUPAC name is 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide
PubChem CID162572010
Molecular FormulaC24H16Cl2F3N3O4S
Molecular Weight570.38 g/mol
Exact Mass569.02
IUPAC Name4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCC1(Cl)C=CC(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccc(C#N)c2)C3=O)=CC1C(F)(F)F
InChIInChI=1S/C24H16Cl2F3N3O4S/c1-23(26)8-7-15(10-18(23)24(27,28)29)37(35,36)31-17-6-5-16(25)19-20(17)22(34)32(21(19)33)12-14-4-2-3-13(9-14)11-30/h2-10,18,31H,12H2,1H3
InChIKeySNNFPDOOROSXMZ-UHFFFAOYSA-N
XLogP5.38
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204685
3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 61146244
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
N-(3-chloro-2-methylphenyl)-3-cyanobenzenesulfonamide
CID 7938773
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561650
N-(2-chloro-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 64786986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide (CID 162572010) is 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide is CC1(Cl)C=CC(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccc(C#N)c2)C3=O)=CC1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is SNNFPDOOROSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O4S/c1-23(26)8-7-15(10-18(23)24(27,28)29)37(35,36)31-17-6-5-16(25)19-20(17)22(34)32(21(19)33)12-14-4-2-3-13(9-14)11-30/h2-10,18,31H,12H2,1H3.
What are the key properties of 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide?
4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 570.38 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 162572010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).