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

C32H33FN4O4S — CID 102594397

IUPACN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCCc5ccccn5)cc4F)cc3C2)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,3)24-8-10-26(11-9-24)35-31(38)37-20-22-7-13-28(18-23(22)21-37)42(39,40)36-30-14-12-27(19-29(30)33)41-17-15-25-6-4-5-16-34-25/h4-14,16,18-19,36H,15,17,20-21H2,1-3H3,(H,35,38)
InChIKeyGRLIDZYVWLKOAD-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.49
Rot. Bonds8

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

N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 102594397) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID102594397
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC NameN-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCCc5ccccn5)cc4F)cc3C2)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,3)24-8-10-26(11-9-24)35-31(38)37-20-22-7-13-28(18-23(22)21-37)42(39,40)36-30-14-12-27(19-29(30)33)41-17-15-25-6-4-5-16-34-25/h4-14,16,18-19,36H,15,17,20-21H2,1-3H3,(H,35,38)
InChIKeyGRLIDZYVWLKOAD-UHFFFAOYSA-N
XLogP6.49
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074519
2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 147508219
2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
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
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074275
N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074320
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 118074509
4-methyl-N-[3-(2-pyridin-2-ylethoxy)phenyl]benzenesulfonamide
CID 169372850

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (CID 102594397) is N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(OCCc5ccccn5)cc4F)cc3C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is GRLIDZYVWLKOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-32(2,3)24-8-10-26(11-9-24)35-31(38)37-20-22-7-13-28(18-23(22)21-37)42(39,40)36-30-14-12-27(19-29(30)33)41-17-15-25-6-4-5-16-34-25/h4-14,16,18-19,36H,15,17,20-21H2,1-3H3,(H,35,38).
What are the key properties of N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 102594397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).