3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide

C26H27N3O4S — CID 26907244

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-18(2)25(30)27-22-10-12-23(13-11-22)28-26(31)20-8-5-9-24(16-20)34(32,33)29-15-14-19-6-3-4-7-21(19)17-29/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyZADLJGHKMPZTDA-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.28
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide (PubChem CID 26907244) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
PubChem CID26907244
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-18(2)25(30)27-22-10-12-23(13-11-22)28-26(31)20-8-5-9-24(16-20)34(32,33)29-15-14-19-6-3-4-7-21(19)17-29/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyZADLJGHKMPZTDA-UHFFFAOYSA-N
XLogP4.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
CID 26711566
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 167933654
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide (CID 26907244) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide is CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide?
The InChIKey is ZADLJGHKMPZTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-18(2)25(30)27-22-10-12-23(13-11-22)28-26(31)20-8-5-9-24(16-20)34(32,33)29-15-14-19-6-3-4-7-21(19)17-29/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide is sourced from PubChem (CID 26907244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).