1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline

C20H19ClN2O2S — CID 68553778

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-7-17(8-6-16)26(24,25)18-10-13-23(14-11-18)20-19-4-2-1-3-15(19)9-12-22-20/h1-9,12,18H,10-11,13-14H2
InChIKeyUICPBEKZGRORCA-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline

1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline (PubChem CID 68553778) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline
PubChem CID68553778
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-7-17(8-6-16)26(24,25)18-10-13-23(14-11-18)20-19-4-2-1-3-15(19)9-12-22-20/h1-9,12,18H,10-11,13-14H2
InChIKeyUICPBEKZGRORCA-UHFFFAOYSA-N
XLogP4.33
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline (CID 68553778) is 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline is O=S(=O)(c1ccc(Cl)cc1)C1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline?
The InChIKey is UICPBEKZGRORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-16-5-7-17(8-6-16)26(24,25)18-10-13-23(14-11-18)20-19-4-2-1-3-15(19)9-12-22-20/h1-9,12,18H,10-11,13-14H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline?
1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline has a molecular weight of 386.90 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]isoquinoline is sourced from PubChem (CID 68553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).