5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

C21H30N2O4S — CID 9295204

IUPAC5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H30N2O4S/c1-22(2)28(25,26)20-14-16(8-10-19(20)27-3)9-11-21(24)23-13-12-17-6-4-5-7-18(17)15-23/h8-11,14,17-18H,4-7,12-13,15H2,1-3H3/b11-9+/t17-,18+/m0/s1
InChIKeySFXXEPPYSOAJDO-QWXXHLNBSA-N
MW406.55 g/mol
LogP3.00
Rot. Bonds5

About 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 9295204) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID9295204
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H30N2O4S/c1-22(2)28(25,26)20-14-16(8-10-19(20)27-3)9-11-21(24)23-13-12-17-6-4-5-7-18(17)15-23/h8-11,14,17-18H,4-7,12-13,15H2,1-3H3/b11-9+/t17-,18+/m0/s1
InChIKeySFXXEPPYSOAJDO-QWXXHLNBSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 76866005
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 9296351
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (CID 9295204) is 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is COc1ccc(/C=C/C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is SFXXEPPYSOAJDO-QWXXHLNBSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-22(2)28(25,26)20-14-16(8-10-19(20)27-3)9-11-21(24)23-13-12-17-6-4-5-7-18(17)15-23/h8-11,14,17-18H,4-7,12-13,15H2,1-3H3/b11-9+/t17-,18+/m0/s1.
What are the key properties of 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 406.55 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9295204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).