N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide

C30H36FN3O4S — CID 118074519

IUPACN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIInChI=1S/C30H36FN3O4S/c1-20(2)14-15-38-25-11-13-28(27(31)17-25)33-39(36,37)26-12-6-21-18-34(19-22(21)16-26)29(35)32-24-9-7-23(8-10-24)30(3,4)5/h6-13,16-17,20,33H,14-15,18-19H2,1-5H3,(H,32,35)
InChIKeyXSSHANJTJPBARE-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.90
Rot. Bonds8

About N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide

N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 118074519) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID118074519
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC NameN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIInChI=1S/C30H36FN3O4S/c1-20(2)14-15-38-25-11-13-28(27(31)17-25)33-39(36,37)26-12-6-21-18-34(19-22(21)16-26)29(35)32-24-9-7-23(8-10-24)30(3,4)5/h6-13,16-17,20,33H,14-15,18-19H2,1-5H3,(H,32,35)
InChIKeyXSSHANJTJPBARE-UHFFFAOYSA-N
XLogP6.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 102594397
2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 147508219
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 118074509
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074271
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(3-methylbutoxy)benzohydrazide
CID 8617605
2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363
4-tert-butyl-N-[4-[(2,4-difluorophenyl)sulfamoyl]phenyl]benzamide
CID 2730339
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (CID 118074519) is N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is CC(C)CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is XSSHANJTJPBARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-20(2)14-15-38-25-11-13-28(27(31)17-25)33-39(36,37)26-12-6-21-18-34(19-22(21)16-26)29(35)32-24-9-7-23(8-10-24)30(3,4)5/h6-13,16-17,20,33H,14-15,18-19H2,1-5H3,(H,32,35).
What are the key properties of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 118074519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).