1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one

C16H31N3O3S — CID 91925890

IUPAC1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C16H31N3O3S/c1-13(2)5-7-18-8-6-15(16(18)20)17-9-11-19(12-10-17)23(21,22)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyBGDMTGWKJAMEDW-UHFFFAOYSA-N
MW345.51 g/mol
LogP0.99
Rot. Bonds6

About 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one

1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 91925890) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID91925890
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C16H31N3O3S/c1-13(2)5-7-18-8-6-15(16(18)20)17-9-11-19(12-10-17)23(21,22)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyBGDMTGWKJAMEDW-UHFFFAOYSA-N
XLogP0.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one (CID 91925890) is 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(S(=O)(=O)C(C)C)CC2)C1=O.
What is the InChIKey of 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is BGDMTGWKJAMEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-13(2)5-7-18-8-6-15(16(18)20)17-9-11-19(12-10-17)23(21,22)14(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 345.51 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 91925890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).