1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one

C14H27N3O3S — CID 91925854

IUPAC1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C14H27N3O3S/c1-12(2)4-6-16-7-5-13(14(16)18)15-8-10-17(11-9-15)21(3,19)20/h12-13H,4-11H2,1-3H3
InChIKeyQRVQAHNXPQHPHB-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.21
Rot. Bonds5

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

1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 91925854) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID91925854
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C14H27N3O3S/c1-12(2)4-6-16-7-5-13(14(16)18)15-8-10-17(11-9-15)21(3,19)20/h12-13H,4-11H2,1-3H3
InChIKeyQRVQAHNXPQHPHB-UHFFFAOYSA-N
XLogP0.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Methylbutanoyl)-4-(methylsulfonyl)piperazine
CID 3150575
3-[4-(Ethylsulfonyl)piperazino]-1-isopentyl-2-pyrrolidinone
CID 91913088
1-Isopentyl-3-(4-propionylpiperazino)-2-pyrrolidinone
CID 91925777
1-Isopentyl-3-[4-(isopropylsulfonyl)piperazino]-2-pyrrolidinone
CID 91925890
3-(4-Butyrylpiperazino)-1-isopentyl-2-pyrrolidinone
CID 91925908
1-[(1-Methylsulfonylpiperidin-2-yl)methyl]pyrrolidin-2-one
CID 132282805
(3S)-1-methyl-3-propan-2-yl-4-pyrrolidin-1-ylsulfonylpiperazin-2-one
CID 164639503
1-[2-(4-Methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 15622808
CID 58787203
CID 58787203
N-[4,4-dimethyl-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]-N-methylethanesulfonamide
CID 58787209
N-methyl-N-[4-methyl-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]ethanesulfonamide
CID 58787214
N-methyl-N-[2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]ethanesulfonamide
CID 58787222

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one (CID 91925854) is 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(S(C)(=O)=O)CC2)C1=O.
What is the InChIKey of 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is QRVQAHNXPQHPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12(2)4-6-16-7-5-13(14(16)18)15-8-10-17(11-9-15)21(3,19)20/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one?
1-(3-methylbutyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 317.46 g/mol, XLogP of 0.21, 5 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-methylsulfonylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 91925854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).