2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride

C18H22BrClN2O2S — CID 21091779

IUPAC2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O2S.ClH/c19-17-8-3-4-9-18(17)24(22,23)20-11-5-12-21-13-10-15-6-1-2-7-16(15)14-21;/h1-4,6-9,20H,5,10-14H2;1H
InChIKeyQOFTVOVQKYKWPV-UHFFFAOYSA-N
MW445.81 g/mol
LogP3.60
Rot. Bonds6

About 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride

2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 21091779) has the molecular formula C18H22BrClN2O2S and a molecular weight of 445.81 g/mol. Its IUPAC name is 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID21091779
Molecular FormulaC18H22BrClN2O2S
Molecular Weight445.81 g/mol
Exact Mass444.03
IUPAC Name2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O2S.ClH/c19-17-8-3-4-9-18(17)24(22,23)20-11-5-12-21-13-10-15-6-1-2-7-16(15)14-21;/h1-4,6-9,20H,5,10-14H2;1H
InChIKeyQOFTVOVQKYKWPV-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylbenzenesulfonamide;hydrochloride
CID 21091864
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
CID 55603624
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859292
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 62574618
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride (CID 21091779) is 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is QOFTVOVQKYKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S.ClH/c19-17-8-3-4-9-18(17)24(22,23)20-11-5-12-21-13-10-15-6-1-2-7-16(15)14-21;/h1-4,6-9,20H,5,10-14H2;1H.
What are the key properties of 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride?
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 445.81 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 21091779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).