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

C23H33ClN2O3S — CID 21092277

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c(C)c1C.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-17-15-22(28-4)18(2)19(3)23(17)29(26,27)24-12-7-8-13-25-14-11-20-9-5-6-10-21(20)16-25;/h5-6,9-10,15,24H,7-8,11-14,16H2,1-4H3;1H
InChIKeyHCAMVCHJDCCAPT-UHFFFAOYSA-N
MW453.05 g/mol
LogP4.16
Rot. Bonds8

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride (PubChem CID 21092277) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
PubChem CID21092277
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c(C)c1C.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-17-15-22(28-4)18(2)19(3)23(17)29(26,27)24-12-7-8-13-25-14-11-20-9-5-6-10-21(20)16-25;/h5-6,9-10,15,24H,7-8,11-14,16H2,1-4H3;1H
InChIKeyHCAMVCHJDCCAPT-UHFFFAOYSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299
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-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
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
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride (CID 21092277) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride is COc1cc(C)c(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c(C)c1C.Cl.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride?
The InChIKey is HCAMVCHJDCCAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S.ClH/c1-17-15-22(28-4)18(2)19(3)23(17)29(26,27)24-12-7-8-13-25-14-11-20-9-5-6-10-21(20)16-25;/h5-6,9-10,15,24H,7-8,11-14,16H2,1-4H3;1H.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride has a molecular weight of 453.05 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 21092277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).