2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride

C19H23Cl3N2O2S — CID 69017720

IUPAC2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H22Cl2N2O2S.ClH/c20-17-8-5-9-18(21)19(17)26(24,25)22-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23;/h1-2,5-9,22H,3-4,10-14H2;1H
InChIKeyRUYRBXAQKPOGRK-UHFFFAOYSA-N
MW449.83 g/mol
LogP4.53
Rot. Bonds7

About 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride

2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride (PubChem CID 69017720) has the molecular formula C19H23Cl3N2O2S and a molecular weight of 449.83 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
PubChem CID69017720
Molecular FormulaC19H23Cl3N2O2S
Molecular Weight449.83 g/mol
Exact Mass448.05
IUPAC Name2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H22Cl2N2O2S.ClH/c20-17-8-5-9-18(21)19(17)26(24,25)22-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23;/h1-2,5-9,22H,3-4,10-14H2;1H
InChIKeyRUYRBXAQKPOGRK-UHFFFAOYSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 54.53
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-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyridine-3-sulfonamide
CID 75396184
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
CID 21092413
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
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]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
CID 21092277

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride (CID 69017720) is 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?
The InChIKey is RUYRBXAQKPOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2S.ClH/c20-17-8-5-9-18(21)19(17)26(24,25)22-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23;/h1-2,5-9,22H,3-4,10-14H2;1H.
What are the key properties of 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride?
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride has a molecular weight of 449.83 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 69017720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).