5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline

C14H17N3O2S — CID 6603863

IUPAC5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline
SMILESC[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
InChIKeyBDVFVCGFMNCYPV-LLVKDONJSA-N
MW291.38 g/mol
LogP1.22
Rot. Bonds2

About 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline

5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline (PubChem CID 6603863) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline
PubChem CID6603863
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline
SMILESC[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
InChIKeyBDVFVCGFMNCYPV-LLVKDONJSA-N
XLogP1.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline?
The IUPAC name of 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline (CID 6603863) is 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline is C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline?
The InChIKey is BDVFVCGFMNCYPV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline?
5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-methylpiperazin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 6603863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).