N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H20N2O3S — CID 134098466

IUPACN-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC/C(=C\c1ccccc1)S(=O)(=O)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3S/c1-15(13-16-7-3-2-4-8-16)25(23,24)20-19(22)21-12-11-17-9-5-6-10-18(17)14-21/h2-10,13H,11-12,14H2,1H3,(H,20,22)/b15-13+
InChIKeyHRLYYGIQSIDREM-FYWRMAATSA-N
MW356.45 g/mol
LogP3.15
Rot. Bonds3

About N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 134098466) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID134098466
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC/C(=C\c1ccccc1)S(=O)(=O)NC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3S/c1-15(13-16-7-3-2-4-8-16)25(23,24)20-19(22)21-12-11-17-9-5-6-10-18(17)14-21/h2-10,13H,11-12,14H2,1H3,(H,20,22)/b15-13+
InChIKeyHRLYYGIQSIDREM-FYWRMAATSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108915109
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1,1-diphenyl-3-(1-phenylprop-1-en-2-ylsulfonyl)urea
CID 54322426
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(1,3-dihydroisoindol-2-yl)-2-[(2-methyl-3-phenylprop-2-enyl)amino]ethanone
CID 127265895
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 134098466) is N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is C/C(=C\c1ccccc1)S(=O)(=O)NC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HRLYYGIQSIDREM-FYWRMAATSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-15(13-16-7-3-2-4-8-16)25(23,24)20-19(22)21-12-11-17-9-5-6-10-18(17)14-21/h2-10,13H,11-12,14H2,1H3,(H,20,22)/b15-13+.
What are the key properties of N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 134098466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).