1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline

C14H16ClN3O3S — CID 88849277

IUPAC1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline
SMILESCOc1cccc2cc(S(=O)(=O)N3CCNCC3)nc(Cl)c12
InChIInChI=1S/C14H16ClN3O3S/c1-21-11-4-2-3-10-9-12(17-14(15)13(10)11)22(19,20)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3
InChIKeyIOELIKMGQLJWOD-UHFFFAOYSA-N
MW341.82 g/mol
LogP1.49
Rot. Bonds3

About 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline

1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline (PubChem CID 88849277) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline.

Molecular Properties

Compound Name1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline
PubChem CID88849277
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline
SMILESCOc1cccc2cc(S(=O)(=O)N3CCNCC3)nc(Cl)c12
InChIInChI=1S/C14H16ClN3O3S/c1-21-11-4-2-3-10-9-12(17-14(15)13(10)11)22(19,20)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3
InChIKeyIOELIKMGQLJWOD-UHFFFAOYSA-N
XLogP1.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline?
The IUPAC name of 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline (CID 88849277) is 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline.
What is the SMILES notation for 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline?
The canonical SMILES for 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline is COc1cccc2cc(S(=O)(=O)N3CCNCC3)nc(Cl)c12.
What is the InChIKey of 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline?
The InChIKey is IOELIKMGQLJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-21-11-4-2-3-10-9-12(17-14(15)13(10)11)22(19,20)18-7-5-16-6-8-18/h2-4,9,16H,5-8H2,1H3.
What are the key properties of 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline?
1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline has a molecular weight of 341.82 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline is sourced from PubChem (CID 88849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).