3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one

C18H23N3O3S — CID 126776547

IUPAC3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1S(=O)(=O)Cc1cccc2cccnc12
InChIInChI=1S/C18H23N3O3S/c1-13(2)11-16-18(22)20-9-10-21(16)25(23,24)12-15-6-3-5-14-7-4-8-19-17(14)15/h3-8,13,16H,9-12H2,1-2H3,(H,20,22)
InChIKeyKHVPZMYVKFDMKX-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.91
Rot. Bonds5

About 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one

3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one (PubChem CID 126776547) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one
PubChem CID126776547
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1S(=O)(=O)Cc1cccc2cccnc12
InChIInChI=1S/C18H23N3O3S/c1-13(2)11-16-18(22)20-9-10-21(16)25(23,24)12-15-6-3-5-14-7-4-8-19-17(14)15/h3-8,13,16H,9-12H2,1-2H3,(H,20,22)
InChIKeyKHVPZMYVKFDMKX-UHFFFAOYSA-N
XLogP1.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one?
The IUPAC name of 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one (CID 126776547) is 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one?
The canonical SMILES for 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one is CC(C)CC1C(=O)NCCN1S(=O)(=O)Cc1cccc2cccnc12.
What is the InChIKey of 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one?
The InChIKey is KHVPZMYVKFDMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13(2)11-16-18(22)20-9-10-21(16)25(23,24)12-15-6-3-5-14-7-4-8-19-17(14)15/h3-8,13,16H,9-12H2,1-2H3,(H,20,22).
What are the key properties of 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one?
3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one has a molecular weight of 361.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one is sourced from PubChem (CID 126776547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).