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

C21H21BrN2O2S2 — CID 16933326

IUPAC2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Br
InChIInChI=1S/C21H21BrN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2
InChIKeyPWHUFOYBTBSNRR-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.59
Rot. Bonds6

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

2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 16933326) has the molecular formula C21H21BrN2O2S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID16933326
Molecular FormulaC21H21BrN2O2S2
Molecular Weight477.45 g/mol
Exact Mass476.02
IUPAC Name2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Br
InChIInChI=1S/C21H21BrN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2
InChIKeyPWHUFOYBTBSNRR-UHFFFAOYSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-ethoxy-5-methylbenzenesulfonamide
CID 16933372
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-thiophen-3-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 16933321
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933401
1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933403
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]-1-(3-methylphenyl)methanesulfonamide
CID 30607102
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]-2-fluorophenyl]acetamide
CID 16933381
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 122161397

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (CID 16933326) is 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is PWHUFOYBTBSNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2.
What are the key properties of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide has a molecular weight of 477.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16933326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).