5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide

C25H25F2N3O4S — CID 118074509

IUPAC5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cc(F)cc(F)c1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C25H25F2N3O4S/c1-15(2)16-4-7-20(8-5-16)28-25(31)30-13-17-6-9-21(10-18(17)14-30)35(32,33)29-24-22(27)11-19(26)12-23(24)34-3/h4-12,15,29H,13-14H2,1-3H3,(H,28,31)
InChIKeyBTFXTKZHOWBOHY-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.45
Rot. Bonds6

About 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide

5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide (PubChem CID 118074509) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
PubChem CID118074509
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cc(F)cc(F)c1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C25H25F2N3O4S/c1-15(2)16-4-7-20(8-5-16)28-25(31)30-13-17-6-9-21(10-18(17)14-30)35(32,33)29-24-22(27)11-19(26)12-23(24)34-3/h4-12,15,29H,13-14H2,1-3H3,(H,28,31)
InChIKeyBTFXTKZHOWBOHY-UHFFFAOYSA-N
XLogP5.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074519
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
N-(3-hydroxy-4-methoxyphenyl)-4-propan-2-ylbenzenesulfonamide
CID 8518583
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 102594397
methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779333
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
1-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfamoyl]phenyl]-3-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]urea
CID 130447243
N-[4-fluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]acetamide
CID 134040610
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide (CID 118074509) is 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide is COc1cc(F)cc(F)c1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)C)cc1)C2.
What is the InChIKey of 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is BTFXTKZHOWBOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-15(2)16-4-7-20(8-5-16)28-25(31)30-13-17-6-9-21(10-18(17)14-30)35(32,33)29-24-22(27)11-19(26)12-23(24)34-3/h4-12,15,29H,13-14H2,1-3H3,(H,28,31).
What are the key properties of 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide?
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 118074509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).