N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride

C19H27ClN2O2S2 — CID 21092413

IUPACN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C19H26N2O2S2.ClH/c22-25(23,19-10-7-15-24-19)20-12-5-1-2-6-13-21-14-11-17-8-3-4-9-18(17)16-21;/h3-4,7-10,15,20H,1-2,5-6,11-14,16H2;1H
InChIKeyLWSMLQGSCLABAC-UHFFFAOYSA-N
MW415.02 g/mol
LogP4.07
Rot. Bonds9

About N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 21092413) has the molecular formula C19H27ClN2O2S2 and a molecular weight of 415.02 g/mol. Its IUPAC name is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID21092413
Molecular FormulaC19H27ClN2O2S2
Molecular Weight415.02 g/mol
Exact Mass414.12
IUPAC NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C19H26N2O2S2.ClH/c22-25(23,19-10-7-15-24-19)20-12-5-1-2-6-13-21-14-11-17-8-3-4-9-18(17)16-21;/h3-4,7-10,15,20H,1-2,5-6,11-14,16H2;1H
InChIKeyLWSMLQGSCLABAC-UHFFFAOYSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.02
LogP ≤ 54.07
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 91007223
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
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-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylbenzenesulfonamide;hydrochloride
CID 21091864

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride (CID 21092413) is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is LWSMLQGSCLABAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2.ClH/c22-25(23,19-10-7-15-24-19)20-12-5-1-2-6-13-21-14-11-17-8-3-4-9-18(17)16-21;/h3-4,7-10,15,20H,1-2,5-6,11-14,16H2;1H.
What are the key properties of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride?
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 415.02 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 21092413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).