1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline

C15H19N3O3S — CID 176667763

IUPAC1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCOc1nccc2c(S(=O)(=O)N3CCNCC3C)cccc12
InChIInChI=1S/C15H19N3O3S/c1-11-10-16-8-9-18(11)22(19,20)14-5-3-4-13-12(14)6-7-17-15(13)21-2/h3-7,11,16H,8-10H2,1-2H3
InChIKeyGXKRTUXEFOYXRO-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.23
Rot. Bonds3

About 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline

1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline (PubChem CID 176667763) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline.

Molecular Properties

Compound Name1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
PubChem CID176667763
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCOc1nccc2c(S(=O)(=O)N3CCNCC3C)cccc12
InChIInChI=1S/C15H19N3O3S/c1-11-10-16-8-9-18(11)22(19,20)14-5-3-4-13-12(14)6-7-17-15(13)21-2/h3-7,11,16H,8-10H2,1-2H3
InChIKeyGXKRTUXEFOYXRO-UHFFFAOYSA-N
XLogP1.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The IUPAC name of 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline (CID 176667763) is 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline.
What is the SMILES notation for 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The canonical SMILES for 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline is COc1nccc2c(S(=O)(=O)N3CCNCC3C)cccc12.
What is the InChIKey of 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The InChIKey is GXKRTUXEFOYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-11-10-16-8-9-18(11)22(19,20)14-5-3-4-13-12(14)6-7-17-15(13)21-2/h3-7,11,16H,8-10H2,1-2H3.
What are the key properties of 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline has a molecular weight of 321.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline is sourced from PubChem (CID 176667763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).