N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide

C21H27N3O3S — CID 18343259

IUPACN-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
SMILESCCN1Cc2ccc(S(=O)(=O)Nc3cccc(NC(=O)C(C)(C)C)c3)cc2C1
InChIInChI=1S/C21H27N3O3S/c1-5-24-13-15-9-10-19(11-16(15)14-24)28(26,27)23-18-8-6-7-17(12-18)22-20(25)21(2,3)4/h6-12,23H,5,13-14H2,1-4H3,(H,22,25)
InChIKeyTXGGLXSUSPRSMA-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.81
Rot. Bonds5

About N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide

N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide (PubChem CID 18343259) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
PubChem CID18343259
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
SMILESCCN1Cc2ccc(S(=O)(=O)Nc3cccc(NC(=O)C(C)(C)C)c3)cc2C1
InChIInChI=1S/C21H27N3O3S/c1-5-24-13-15-9-10-19(11-16(15)14-24)28(26,27)23-18-8-6-7-17(12-18)22-20(25)21(2,3)4/h6-12,23H,5,13-14H2,1-4H3,(H,22,25)
InChIKeyTXGGLXSUSPRSMA-UHFFFAOYSA-N
XLogP3.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 18343254
2,2-dimethyl-N-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)phenyl]propanamide
CID 142040428
N-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 1026291
N-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 55538744
4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 38891806
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
2,2-dimethyl-N-[3-[(2,3,4-trifluorophenyl)sulfonylamino]phenyl]propanamide
CID 24656547
2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 158189983
N-[3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 24656569
N-[3-[(3,4-dimethylphenyl)sulfonylamino]phenyl]propanamide
CID 35538189
3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
CID 84613942

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide (CID 18343259) is N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide is CCN1Cc2ccc(S(=O)(=O)Nc3cccc(NC(=O)C(C)(C)C)c3)cc2C1.
What is the InChIKey of N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is TXGGLXSUSPRSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-5-24-13-15-9-10-19(11-16(15)14-24)28(26,27)23-18-8-6-7-17(12-18)22-20(25)21(2,3)4/h6-12,23H,5,13-14H2,1-4H3,(H,22,25).
What are the key properties of N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethyl-1,3-dihydroisoindol-5-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18343259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).