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

C22H27NO2S — CID 11199511

IUPAC2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIInChI=1S/C22H27NO2S/c24-26(25,21-10-2-1-3-11-21)22(13-6-14-22)15-7-16-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18H2
InChIKeyDHXAAEUVXXASMB-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.22
Rot. Bonds6

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

2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11199511) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID11199511
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIInChI=1S/C22H27NO2S/c24-26(25,21-10-2-1-3-11-21)22(13-6-14-22)15-7-16-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18H2
InChIKeyDHXAAEUVXXASMB-UHFFFAOYSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline (CID 11199511) is 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1.
What is the InChIKey of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DHXAAEUVXXASMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c24-26(25,21-10-2-1-3-11-21)22(13-6-14-22)15-7-16-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18H2.
What are the key properties of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11199511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).