2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H19ClN2O3S — CID 81096767

IUPAC2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(c1cnccc1Cl)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-4-7-16-9-13(12)21(19,20)17-8-6-14(18)5-2-1-3-11(14)10-17/h4,7,9,11,18H,1-3,5-6,8,10H2
InChIKeyYJJORIKPYUPJIR-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.05
Rot. Bonds2

About 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81096767) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81096767
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=S(=O)(c1cnccc1Cl)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H19ClN2O3S/c15-12-4-7-16-9-13(12)21(19,20)17-8-6-14(18)5-2-1-3-11(14)10-17/h4,7,9,11,18H,1-3,5-6,8,10H2
InChIKeyYJJORIKPYUPJIR-UHFFFAOYSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81096767) is 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O=S(=O)(c1cnccc1Cl)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is YJJORIKPYUPJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-12-4-7-16-9-13(12)21(19,20)17-8-6-14(18)5-2-1-3-11(14)10-17/h4,7,9,11,18H,1-3,5-6,8,10H2.
What are the key properties of 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 330.84 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81096767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).