(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide

C24H28N2O3S — CID 9164284

IUPAC(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C24H28N2O3S/c27-24(26-16-14-20-8-4-5-9-22(20)18-26)21-10-12-23(13-11-21)25-30(28,29)17-15-19-6-2-1-3-7-19/h1-3,6-7,10-13,15,17,20,22,25H,4-5,8-9,14,16,18H2/b17-15+/t20-,22-/m0/s1
InChIKeyFVYZVCHDYKZYHG-DGQRJMBKSA-N
MW424.57 g/mol
LogP4.75
Rot. Bonds5

About (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide

(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 9164284) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide
PubChem CID9164284
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C24H28N2O3S/c27-24(26-16-14-20-8-4-5-9-22(20)18-26)21-10-12-23(13-11-21)25-30(28,29)17-15-19-6-2-1-3-7-19/h1-3,6-7,10-13,15,17,20,22,25H,4-5,8-9,14,16,18H2/b17-15+/t20-,22-/m0/s1
InChIKeyFVYZVCHDYKZYHG-DGQRJMBKSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-2-phenylethenesulfonamide
CID 55347658
(E)-2-phenyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]ethenesulfonamide
CID 55349767
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
N-[2-(2-methylpiperidin-1-yl)ethyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 55723283
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
N-[2-(2-methylcyclohexyl)oxyethyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 55724201
N-[4-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]phenyl]thiophene-2-sulfonamide
CID 6187731
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide (CID 9164284) is (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide is O=C(c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide?
The InChIKey is FVYZVCHDYKZYHG-DGQRJMBKSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-24(26-16-14-20-8-4-5-9-22(20)18-26)21-10-12-23(13-11-21)25-30(28,29)17-15-19-6-2-1-3-7-19/h1-3,6-7,10-13,15,17,20,22,25H,4-5,8-9,14,16,18H2/b17-15+/t20-,22-/m0/s1.
What are the key properties of (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide?
(E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 9164284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).