5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline

C19H18ClN3O4S2 — CID 23904900

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C19H18ClN3O4S2/c20-16-4-6-17(7-5-16)28(24,25)22-10-12-23(13-11-22)29(26,27)19-3-1-2-15-14-21-9-8-18(15)19/h1-9,14H,10-13H2
InChIKeyBFNBENPTLOXDBY-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.58
Rot. Bonds4

About 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline (PubChem CID 23904900) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
PubChem CID23904900
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C19H18ClN3O4S2/c20-16-4-6-17(7-5-16)28(24,25)22-10-12-23(13-11-22)29(26,27)19-3-1-2-15-14-21-9-8-18(15)19/h1-9,14H,10-13H2
InChIKeyBFNBENPTLOXDBY-UHFFFAOYSA-N
XLogP2.58
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline (CID 23904900) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline is O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline?
The InChIKey is BFNBENPTLOXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c20-16-4-6-17(7-5-16)28(24,25)22-10-12-23(13-11-22)29(26,27)19-3-1-2-15-14-21-9-8-18(15)19/h1-9,14H,10-13H2.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline has a molecular weight of 451.96 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 23904900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).