N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide

C23H26N2O4S2 — CID 16933321

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C23H26N2O4S2/c1-28-22-8-7-20(13-23(22)29-2)31(26,27)24-14-21(19-10-12-30-16-19)25-11-9-17-5-3-4-6-18(17)15-25/h3-8,10,12-13,16,21,24H,9,11,14-15H2,1-2H3
InChIKeySTPQMKYBCJBPBT-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.84
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 16933321) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID16933321
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C23H26N2O4S2/c1-28-22-8-7-20(13-23(22)29-2)31(26,27)24-14-21(19-10-12-30-16-19)25-11-9-17-5-3-4-6-18(17)15-25/h3-8,10,12-13,16,21,24H,9,11,14-15H2,1-2H3
InChIKeySTPQMKYBCJBPBT-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30607022
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
CID 30607015
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
CID 30607043
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16933314
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]-2-fluorophenyl]acetamide
CID 16933381
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30605354
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
CID 16933372
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16933326
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide (CID 16933321) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is STPQMKYBCJBPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-28-22-8-7-20(13-23(22)29-2)31(26,27)24-14-21(19-10-12-30-16-19)25-11-9-17-5-3-4-6-18(17)15-25/h3-8,10,12-13,16,21,24H,9,11,14-15H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 16933321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).