N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide

C22H26N2O5S — CID 71962180

IUPACN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C=Cc1ccccc1)CC2
InChIInChI=1S/C22H26N2O5S/c1-28-20-14-18-10-12-24(16-19(18)15-21(20)29-2)30(26,27)13-11-23-22(25)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,25)
InChIKeyMBEGRRBFROYTSA-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.22
Rot. Bonds8

About N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide

N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 71962180) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide
PubChem CID71962180
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C=Cc1ccccc1)CC2
InChIInChI=1S/C22H26N2O5S/c1-28-20-14-18-10-12-24(16-19(18)15-21(20)29-2)30(26,27)13-11-23-22(25)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,25)
InChIKeyMBEGRRBFROYTSA-UHFFFAOYSA-N
XLogP2.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-2-methoxyacetamide
CID 16827039
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]cyclopropanecarboxamide
CID 16827031
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide
CID 16827094
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
CID 16827091
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
(Z)-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-phenylprop-2-enamide
CID 41349770
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide (CID 71962180) is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide is COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C=Cc1ccccc1)CC2.
What is the InChIKey of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is MBEGRRBFROYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-28-20-14-18-10-12-24(16-19(18)15-21(20)29-2)30(26,27)13-11-23-22(25)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide?
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71962180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).