1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone

C20H31N3O3S — CID 119684565

IUPAC1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCN3)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-16(2)17-6-8-19(9-7-17)27(25,26)23-13-11-22(12-14-23)20(24)15-18-5-4-10-21-18/h6-9,16,18,21H,3-5,10-15H2,1-2H3
InChIKeyWDBIFKLRLVVUTK-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.18
Rot. Bonds6

About 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone

1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 119684565) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID119684565
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCN3)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-16(2)17-6-8-19(9-7-17)27(25,26)23-13-11-22(12-14-23)20(24)15-18-5-4-10-21-18/h6-9,16,18,21H,3-5,10-15H2,1-2H3
InChIKeyWDBIFKLRLVVUTK-UHFFFAOYSA-N
XLogP2.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119678798
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119268600
1-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9155292
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
1-[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 2466148
[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 9230162
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 7944164
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
4-(2-pyrrolidin-2-ylacetyl)piperazine-1-sulfonamide;hydrochloride
CID 119701502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 119684565) is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCN3)CC2)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is WDBIFKLRLVVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-16(2)17-6-8-19(9-7-17)27(25,26)23-13-11-22(12-14-23)20(24)15-18-5-4-10-21-18/h6-9,16,18,21H,3-5,10-15H2,1-2H3.
What are the key properties of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone?
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 393.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119684565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).