(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one

C15H20N2O4S — CID 25283999

IUPAC(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-12-15(19)16-9-10-17(12)14(18)8-5-11-22(20,21)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyPYGOSMVOAYZOOA-GFCCVEGCSA-N
MW324.40 g/mol
LogP0.59
Rot. Bonds5

About (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one

(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one (PubChem CID 25283999) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one
PubChem CID25283999
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-12-15(19)16-9-10-17(12)14(18)8-5-11-22(20,21)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyPYGOSMVOAYZOOA-GFCCVEGCSA-N
XLogP0.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one (CID 25283999) is (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one is C[C@@H]1C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one?
The InChIKey is PYGOSMVOAYZOOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-12-15(19)16-9-10-17(12)14(18)8-5-11-22(20,21)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,19)/t12-/m1/s1.
What are the key properties of (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one?
(3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one has a molecular weight of 324.40 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(benzenesulfonyl)butanoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 25283999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).