2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]

C17H25NO2S — CID 110667496

IUPAC2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
SMILESCCCS(=O)(=O)N1Cc2ccccc2C2(CCCCC2)C1
InChIInChI=1S/C17H25NO2S/c1-2-12-21(19,20)18-13-15-8-4-5-9-16(15)17(14-18)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyRFHDJHYTBRGJGV-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.44
Rot. Bonds3

About 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]

2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] (PubChem CID 110667496) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane].

Molecular Properties

Compound Name2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
PubChem CID110667496
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
SMILESCCCS(=O)(=O)N1Cc2ccccc2C2(CCCCC2)C1
InChIInChI=1S/C17H25NO2S/c1-2-12-21(19,20)18-13-15-8-4-5-9-16(15)17(14-18)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyRFHDJHYTBRGJGV-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The IUPAC name of 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] (CID 110667496) is 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane].
What is the SMILES notation for 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The canonical SMILES for 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] is CCCS(=O)(=O)N1Cc2ccccc2C2(CCCCC2)C1.
What is the InChIKey of 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
The InChIKey is RFHDJHYTBRGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-12-21(19,20)18-13-15-8-4-5-9-16(15)17(14-18)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3.
What are the key properties of 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]?
2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] has a molecular weight of 307.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane] is sourced from PubChem (CID 110667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).