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

C23H26N2O2S2 — CID 30607102

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N2O2S2/c1-18-5-4-6-19(13-18)17-29(26,27)24-14-23(22-10-12-28-16-22)25-11-9-20-7-2-3-8-21(20)15-25/h2-8,10,12-13,16,23-24H,9,11,14-15,17H2,1H3/t23-/m1/s1
InChIKeyTZFSVVWAIFBAET-HSZRJFAPSA-N
MW426.61 g/mol
LogP4.28
Rot. Bonds7

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 30607102) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID30607102
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N2O2S2/c1-18-5-4-6-19(13-18)17-29(26,27)24-14-23(22-10-12-28-16-22)25-11-9-20-7-2-3-8-21(20)15-25/h2-8,10,12-13,16,23-24H,9,11,14-15,17H2,1H3/t23-/m1/s1
InChIKeyTZFSVVWAIFBAET-HSZRJFAPSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933403
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933401
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
CID 16933372
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
CID 30607043
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16933326
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]-3,4-dimethoxybenzenesulfonamide
CID 16933321
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16933314
1-(3-chlorophenyl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)methanesulfonamide
CID 16933203
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]-2-fluorophenyl]acetamide
CID 16933381

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide (CID 30607102) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is TZFSVVWAIFBAET-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-18-5-4-6-19(13-18)17-29(26,27)24-14-23(22-10-12-28-16-22)25-11-9-20-7-2-3-8-21(20)15-25/h2-8,10,12-13,16,23-24H,9,11,14-15,17H2,1H3/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 426.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 30607102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).