2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline

C23H29NO2S — CID 21048858

IUPAC2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1)C1(CCCCN2CCc3ccccc3C2)CCC1
InChIInChI=1S/C23H29NO2S/c25-27(26,22-11-2-1-3-12-22)23(15-8-16-23)14-6-7-17-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19H2
InChIKeyYXPZARBZRORYGI-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline

2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 21048858) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID21048858
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1)C1(CCCCN2CCc3ccccc3C2)CCC1
InChIInChI=1S/C23H29NO2S/c25-27(26,22-11-2-1-3-12-22)23(15-8-16-23)14-6-7-17-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19H2
InChIKeyYXPZARBZRORYGI-UHFFFAOYSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 21048890
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-chlorophenyl)piperazine
CID 21048744
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
CID 57390335
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone
CID 21048775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline (CID 21048858) is 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccccc1)C1(CCCCN2CCc3ccccc3C2)CCC1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YXPZARBZRORYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c25-27(26,22-11-2-1-3-12-22)23(15-8-16-23)14-6-7-17-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19H2.
What are the key properties of 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 383.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 21048858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).