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

C22H24N2O3S2 — CID 16933340

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-27-20-6-8-21(9-7-20)29(25,26)23-14-22(19-11-13-28-16-19)24-12-10-17-4-2-3-5-18(17)15-24/h2-9,11,13,16,22-23H,10,12,14-15H2,1H3
InChIKeyZRIXUQQZNWNPIC-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.83
Rot. Bonds7

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide (PubChem CID 16933340) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
PubChem CID16933340
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-27-20-6-8-21(9-7-20)29(25,26)23-14-22(19-11-13-28-16-19)24-12-10-17-4-2-3-5-18(17)15-24/h2-9,11,13,16,22-23H,10,12,14-15H2,1H3
InChIKeyZRIXUQQZNWNPIC-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]-4-methoxybenzenesulfonamide
CID 44296678
4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline
CID 134587984
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-2-yl)ethyl)-2,5-dimethoxybenzenesulfonamide
CID 16830247
N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53316699
N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933249
5-fluoro-2-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16812906
4-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16823132
3-fluoro-4-methoxy-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888291
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-3-(4-methoxyphenyl)propanamide
CID 16931939
4-ethoxy-3-fluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932992
3-fluoro-4-methoxy-N-(2-morpholino-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16933149
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933349

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide (CID 16933340) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide?
The InChIKey is ZRIXUQQZNWNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-27-20-6-8-21(9-7-20)29(25,26)23-14-22(19-11-13-28-16-19)24-12-10-17-4-2-3-5-18(17)15-24/h2-9,11,13,16,22-23H,10,12,14-15H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide has a molecular weight of 428.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16933340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).