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

C27H32N4O3S — CID 118074496

IUPACN-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)21-10-12-22(13-11-21)28-26(32)31-17-19-9-14-25(15-20(19)18-31)35(33,34)29-23-7-6-8-24(16-23)30(4)5/h6-16,29H,17-18H2,1-5H3,(H,28,32)
InChIKeyKZJHDCLORYXGKF-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.40
Rot. Bonds5

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

N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 118074496) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID118074496
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)21-10-12-22(13-11-21)28-26(32)31-17-19-9-14-25(15-20(19)18-31)35(33,34)29-23-7-6-8-24(16-23)30(4)5/h6-16,29H,17-18H2,1-5H3,(H,28,32)
InChIKeyKZJHDCLORYXGKF-UHFFFAOYSA-N
XLogP5.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
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

2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 158189983
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074519
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 18343259
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
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 102594397
N-[3-(dimethylamino)phenyl]azetidine-1-carboxamide
CID 69092727
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-[4-[[3-[methyl(methylsulfonyl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 1306752
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide (CID 118074496) is N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is CN(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is KZJHDCLORYXGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(2,3)21-10-12-22(13-11-21)28-26(32)31-17-19-9-14-25(15-20(19)18-31)35(33,34)29-23-7-6-8-24(16-23)30(4)5/h6-16,29H,17-18H2,1-5H3,(H,28,32).
What are the key properties of N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide?
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 5.40, 5 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-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 118074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).