(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline

C26H35NO2S — CID 139513403

IUPAC(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1C1CCCCCCCCC1
InChIInChI=1S/C26H35NO2S/c28-30(29,21-22-13-7-6-8-14-22)27-20-19-23-15-11-12-18-25(23)26(27)24-16-9-4-2-1-3-5-10-17-24/h6-8,11-15,18,24,26H,1-5,9-10,16-17,19-21H2/t26-/m0/s1
InChIKeyPHOBNJOKXIJNMP-SANMLTNESA-N
MW425.64 g/mol
LogP6.26
Rot. Bonds4

About (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline

(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline (PubChem CID 139513403) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
PubChem CID139513403
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1C1CCCCCCCCC1
InChIInChI=1S/C26H35NO2S/c28-30(29,21-22-13-7-6-8-14-22)27-20-19-23-15-11-12-18-25(23)26(27)24-16-9-4-2-1-3-5-10-17-24/h6-8,11-15,18,24,26H,1-5,9-10,16-17,19-21H2/t26-/m0/s1
InChIKeyPHOBNJOKXIJNMP-SANMLTNESA-N
XLogP6.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
1-benzylsulfonylazepan-2-amine
CID 64560148
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59396561
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-(1-benzylsulfonylpiperidin-2-yl)-N-methylethanamine
CID 63854206

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline (CID 139513403) is (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccccc1)N1CCc2ccccc2[C@@H]1C1CCCCCCCCC1.
What is the InChIKey of (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PHOBNJOKXIJNMP-SANMLTNESA-N. The full InChI is InChI=1S/C26H35NO2S/c28-30(29,21-22-13-7-6-8-14-22)27-20-19-23-15-11-12-18-25(23)26(27)24-16-9-4-2-1-3-5-10-17-24/h6-8,11-15,18,24,26H,1-5,9-10,16-17,19-21H2/t26-/m0/s1.
What are the key properties of (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 425.64 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139513403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).