4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide

C23H31ClN2O2S — CID 58859286

IUPAC4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCCCN2CCc3ccccc3C2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN2O2S/c1-18-16-23(19(2)15-22(18)24)29(27,28)25-12-7-3-4-8-13-26-14-11-20-9-5-6-10-21(20)17-26/h5-6,9-10,15-16,25H,3-4,7-8,11-14,17H2,1-2H3
InChIKeyCIUWGUDNWRGWPL-UHFFFAOYSA-N
MW435.03 g/mol
LogP4.85
Rot. Bonds9

About 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 58859286) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
PubChem CID58859286
Molecular FormulaC23H31ClN2O2S
Molecular Weight435.03 g/mol
Exact Mass434.18
IUPAC Name4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCCCN2CCc3ccccc3C2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN2O2S/c1-18-16-23(19(2)15-22(18)24)29(27,28)25-12-7-3-4-8-13-26-14-11-20-9-5-6-10-21(20)17-26/h5-6,9-10,15-16,25H,3-4,7-8,11-14,17H2,1-2H3
InChIKeyCIUWGUDNWRGWPL-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.03
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide (CID 58859286) is 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCCCCN2CCc3ccccc3C2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is CIUWGUDNWRGWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2S/c1-18-16-23(19(2)15-22(18)24)29(27,28)25-12-7-3-4-8-13-26-14-11-20-9-5-6-10-21(20)17-26/h5-6,9-10,15-16,25H,3-4,7-8,11-14,17H2,1-2H3.
What are the key properties of 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 435.03 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 58859286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).