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

C20H27ClN2O4S2 — CID 21092275

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C20H26N2O4S2.ClH/c1-27(23,24)19-8-10-20(11-9-19)28(25,26)21-13-4-5-14-22-15-12-17-6-2-3-7-18(17)16-22;/h2-3,6-11,21H,4-5,12-16H2,1H3;1H
InChIKeyNNGIKCIJAFLDRK-UHFFFAOYSA-N
MW459.03 g/mol
LogP2.63
Rot. Bonds8

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride (PubChem CID 21092275) has the molecular formula C20H27ClN2O4S2 and a molecular weight of 459.03 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
PubChem CID21092275
Molecular FormulaC20H27ClN2O4S2
Molecular Weight459.03 g/mol
Exact Mass458.11
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C20H26N2O4S2.ClH/c1-27(23,24)19-8-10-20(11-9-19)28(25,26)21-13-4-5-14-22-15-12-17-6-2-3-7-18(17)16-22;/h2-3,6-11,21H,4-5,12-16H2,1H3;1H
InChIKeyNNGIKCIJAFLDRK-UHFFFAOYSA-N
XLogP2.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
4-ethenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]benzenesulfonamide;hydrochloride
CID 11452522
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]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride (CID 21092275) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride is CS(=O)(=O)c1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is NNGIKCIJAFLDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2.ClH/c1-27(23,24)19-8-10-20(11-9-19)28(25,26)21-13-4-5-14-22-15-12-17-6-2-3-7-18(17)16-22;/h2-3,6-11,21H,4-5,12-16H2,1H3;1H.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 459.03 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 21092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).