1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

C22H31N3O5S — CID 55451032

IUPAC1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H31N3O5S/c26-21(23-13-15-24(16-14-23)22(27)20-4-3-17-30-20)10-7-18-5-8-19(9-6-18)31(28,29)25-11-1-2-12-25/h5-6,8-9,20H,1-4,7,10-17H2
InChIKeyIFXUXMPMWYRYQS-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.25
Rot. Bonds6

About 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 55451032) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID55451032
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H31N3O5S/c26-21(23-13-15-24(16-14-23)22(27)20-4-3-17-30-20)10-7-18-5-8-19(9-6-18)31(28,29)25-11-1-2-12-25/h5-6,8-9,20H,1-4,7,10-17H2
InChIKeyIFXUXMPMWYRYQS-UHFFFAOYSA-N
XLogP1.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55415210
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (CID 55451032) is 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is IFXUXMPMWYRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c26-21(23-13-15-24(16-14-23)22(27)20-4-3-17-30-20)10-7-18-5-8-19(9-6-18)31(28,29)25-11-1-2-12-25/h5-6,8-9,20H,1-4,7,10-17H2.
What are the key properties of 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 449.57 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 55451032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).