2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide

C33H39FN2O4S — CID 147508219

IUPAC2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESCC(C)(C)c1ccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCC5CCCCC5)cc4F)cc3C2)cc1
InChIInChI=1S/C33H39FN2O4S/c1-33(2,3)27-12-9-23(10-13-27)17-32(37)36-20-25-11-15-29(18-26(25)21-36)41(38,39)35-31-16-14-28(19-30(31)34)40-22-24-7-5-4-6-8-24/h9-16,18-19,24,35H,4-8,17,20-22H2,1-3H3
InChIKeyFITMFTKRVYOBLJ-UHFFFAOYSA-N
MW578.75 g/mol
LogP6.97
Rot. Bonds8

About 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide

2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 147508219) has the molecular formula C33H39FN2O4S and a molecular weight of 578.75 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
PubChem CID147508219
Molecular FormulaC33H39FN2O4S
Molecular Weight578.75 g/mol
Exact Mass578.26
IUPAC Name2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESCC(C)(C)c1ccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCC5CCCCC5)cc4F)cc3C2)cc1
InChIInChI=1S/C33H39FN2O4S/c1-33(2,3)27-12-9-23(10-13-27)17-32(37)36-20-25-11-15-29(18-26(25)21-36)41(38,39)35-31-16-14-28(19-30(31)34)40-22-24-7-5-4-6-8-24/h9-16,18-19,24,35H,4-8,17,20-22H2,1-3H3
InChIKeyFITMFTKRVYOBLJ-UHFFFAOYSA-N
XLogP6.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide with MolForge

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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
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-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 158189983
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-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594337
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-6-sulfonamide iodide
CID 66547584
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074320
2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide (CID 147508219) is 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide is CC(C)(C)c1ccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCC5CCCCC5)cc4F)cc3C2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is FITMFTKRVYOBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O4S/c1-33(2,3)27-12-9-23(10-13-27)17-32(37)36-20-25-11-15-29(18-26(25)21-36)41(38,39)35-31-16-14-28(19-30(31)34)40-22-24-7-5-4-6-8-24/h9-16,18-19,24,35H,4-8,17,20-22H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide?
2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 578.75 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 147508219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).