3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione

C14H26N2O4S — CID 106733586

IUPAC3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(CCS(=O)(=O)C(C)C)C1=O
InChIInChI=1S/C14H26N2O4S/c1-6-10(4)12-14(18)16(11(5)13(17)15-12)7-8-21(19,20)9(2)3/h9-12H,6-8H2,1-5H3,(H,15,17)
InChIKeyMWIHSKCKDSCBFU-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.57
Rot. Bonds6

About 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione

3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione (PubChem CID 106733586) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
PubChem CID106733586
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(CCS(=O)(=O)C(C)C)C1=O
InChIInChI=1S/C14H26N2O4S/c1-6-10(4)12-14(18)16(11(5)13(17)15-12)7-8-21(19,20)9(2)3/h9-12H,6-8H2,1-5H3,(H,15,17)
InChIKeyMWIHSKCKDSCBFU-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione (CID 106733586) is 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione is CCC(C)C1NC(=O)C(C)N(CCS(=O)(=O)C(C)C)C1=O.
What is the InChIKey of 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione?
The InChIKey is MWIHSKCKDSCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-6-10(4)12-14(18)16(11(5)13(17)15-12)7-8-21(19,20)9(2)3/h9-12H,6-8H2,1-5H3,(H,15,17).
What are the key properties of 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione?
3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione has a molecular weight of 318.44 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106733586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).