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

C28H33N3O3S — CID 158189983

IUPAC2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESCN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Cc2ccc(C(C)(C)C)cc2)C3)c1
InChIInChI=1S/C28H33N3O3S/c1-28(2,3)23-12-9-20(10-13-23)15-27(32)31-18-21-11-14-26(16-22(21)19-31)35(33,34)29-24-7-6-8-25(17-24)30(4)5/h6-14,16-17,29H,15,18-19H2,1-5H3
InChIKeyFZPZHTMDDXEGDU-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.94
Rot. Bonds6

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

2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 158189983) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
PubChem CID158189983
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESCN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Cc2ccc(C(C)(C)C)cc2)C3)c1
InChIInChI=1S/C28H33N3O3S/c1-28(2,3)23-12-9-20(10-13-23)15-27(32)31-18-21-11-14-26(16-22(21)19-31)35(33,34)29-24-7-6-8-25(17-24)30(4)5/h6-14,16-17,29H,15,18-19H2,1-5H3
InChIKeyFZPZHTMDDXEGDU-UHFFFAOYSA-N
XLogP4.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
2-[2-(4-tert-butylphenyl)acetyl]-N-[4-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 147508219
N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 18343259
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-[3-(dimethylamino)phenyl]-4-(methylamino)benzenesulfonamide
CID 115378257
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074219
5-[[3-(dimethylamino)phenyl]sulfamoyl]furan-2-carboxylic acid
CID 115376501
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide (CID 158189983) is 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide is CN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Cc2ccc(C(C)(C)C)cc2)C3)c1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is FZPZHTMDDXEGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-28(2,3)23-12-9-20(10-13-23)15-27(32)31-18-21-11-14-26(16-22(21)19-31)35(33,34)29-24-7-6-8-25(17-24)30(4)5/h6-14,16-17,29H,15,18-19H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide?
2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 491.66 g/mol, XLogP of 4.94, 6 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-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 158189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).