N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide

C23H26N2O4S2 — CID 30717717

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N2O4S2/c1-28-19-9-10-21(29-2)23(14-19)31(26,27)24-15-20(22-8-5-13-30-22)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3/t20-/m1/s1
InChIKeyWZFWZFTYPYHSNC-HXUWFJFHSA-N
MW458.61 g/mol
LogP3.84
Rot. Bonds8

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 30717717) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID30717717
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N2O4S2/c1-28-19-9-10-21(29-2)23(14-19)31(26,27)24-15-20(22-8-5-13-30-22)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3/t20-/m1/s1
InChIKeyWZFWZFTYPYHSNC-HXUWFJFHSA-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

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Related Compounds

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 41180985
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 30835834
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 27420602
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 7525949
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
CID 30607015
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
CID 16810739
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 16933321
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30607022

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide (CID 30717717) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is WZFWZFTYPYHSNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-28-19-9-10-21(29-2)23(14-19)31(26,27)24-15-20(22-8-5-13-30-22)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-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-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 30717717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).