3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one

C14H19N3O3S — CID 63606099

IUPAC3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19N3O3S/c1-10-14(18)16-7-8-17(10)21(19,20)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3,(H,16,18)
InChIKeyXIFKUKHEDQEPQS-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.16
Rot. Bonds2

About 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one

3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one (PubChem CID 63606099) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one
PubChem CID63606099
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19N3O3S/c1-10-14(18)16-7-8-17(10)21(19,20)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3,(H,16,18)
InChIKeyXIFKUKHEDQEPQS-UHFFFAOYSA-N
XLogP-0.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one?
The IUPAC name of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one (CID 63606099) is 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one?
The canonical SMILES for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1cccc2c1CCNC2.
What is the InChIKey of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one?
The InChIKey is XIFKUKHEDQEPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10-14(18)16-7-8-17(10)21(19,20)13-4-2-3-11-9-15-6-5-12(11)13/h2-4,10,15H,5-9H2,1H3,(H,16,18).
What are the key properties of 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one?
3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one has a molecular weight of 309.39 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one is sourced from PubChem (CID 63606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).