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

C20H27ClN2O3S — CID 21092261

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1cccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-25-19-9-6-10-20(15-19)26(23,24)21-12-4-5-13-22-14-11-17-7-2-3-8-18(17)16-22;/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3;1H
InChIKeyYFFRFQUNKUWDTP-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.23
Rot. Bonds8

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride (PubChem CID 21092261) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
PubChem CID21092261
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1cccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-25-19-9-6-10-20(15-19)26(23,24)21-12-4-5-13-22-14-11-17-7-2-3-8-18(17)16-22;/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3;1H
InChIKeyYFFRFQUNKUWDTP-UHFFFAOYSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.23
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-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
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]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
CID 21092277
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-2-sulfonamide
CID 21091967
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride (CID 21092261) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride is COc1cccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)c1.Cl.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride?
The InChIKey is YFFRFQUNKUWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S.ClH/c1-25-19-9-6-10-20(15-19)26(23,24)21-12-4-5-13-22-14-11-17-7-2-3-8-18(17)16-22;/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3;1H.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 3.23, 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]-3-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 21092261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).