N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide

C20H22N2O5S — CID 7600846

IUPACN-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)C(CS(=O)(=O)c1ccc(NC(C)=O)cc1)=NCC2
InChIInChI=1S/C20H22N2O5S/c1-13(23)22-15-4-6-16(7-5-15)28(24,25)12-18-17-11-20(27-3)19(26-2)10-14(17)8-9-21-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeySYTBJZQZHMDJBF-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.48
Rot. Bonds6

About N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide

N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide (PubChem CID 7600846) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
PubChem CID7600846
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)C(CS(=O)(=O)c1ccc(NC(C)=O)cc1)=NCC2
InChIInChI=1S/C20H22N2O5S/c1-13(23)22-15-4-6-16(7-5-15)28(24,25)12-18-17-11-20(27-3)19(26-2)10-14(17)8-9-21-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeySYTBJZQZHMDJBF-UHFFFAOYSA-N
XLogP2.48
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide (CID 7600846) is N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide is COc1cc2c(cc1OC)C(CS(=O)(=O)c1ccc(NC(C)=O)cc1)=NCC2.
What is the InChIKey of N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide?
The InChIKey is SYTBJZQZHMDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(23)22-15-4-6-16(7-5-15)28(24,25)12-18-17-11-20(27-3)19(26-2)10-14(17)8-9-21-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide?
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide is sourced from PubChem (CID 7600846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).