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

C24H28N2O3S2 — CID 16933372

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
SMILESCCOc1ccc(C)cc1S(=O)(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H28N2O3S2/c1-3-29-23-9-8-18(2)14-24(23)31(27,28)25-15-22(21-11-13-30-17-21)26-12-10-19-6-4-5-7-20(19)16-26/h4-9,11,13-14,17,22,25H,3,10,12,15-16H2,1-2H3
InChIKeyBWFSYQGKUAVMFQ-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.53
Rot. Bonds8

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide (PubChem CID 16933372) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
PubChem CID16933372
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
SMILESCCOc1ccc(C)cc1S(=O)(=O)NCC(c1ccsc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H28N2O3S2/c1-3-29-23-9-8-18(2)14-24(23)31(27,28)25-15-22(21-11-13-30-17-21)26-12-10-19-6-4-5-7-20(19)16-26/h4-9,11,13-14,17,22,25H,3,10,12,15-16H2,1-2H3
InChIKeyBWFSYQGKUAVMFQ-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30607022
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 16933321
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-thiophen-3-ylethyl]-1-(3-methylphenyl)methanesulfonamide
CID 30607102
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxybenzenesulfonamide
CID 30607015
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43956689
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]-2-fluorophenyl]acetamide
CID 16933381
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933273
1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933403

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide (CID 16933372) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide is CCOc1ccc(C)cc1S(=O)(=O)NCC(c1ccsc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide?
The InChIKey is BWFSYQGKUAVMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-3-29-23-9-8-18(2)14-24(23)31(27,28)25-15-22(21-11-13-30-17-21)26-12-10-19-6-4-5-7-20(19)16-26/h4-9,11,13-14,17,22,25H,3,10,12,15-16H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide has a molecular weight of 456.63 g/mol, XLogP of 4.53, 8 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]-2-ethoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 16933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).