[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

C20H22FN3O4S2 — CID 2537042

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O4S2/c21-15-5-7-16(8-6-15)30(27,28)23-12-10-22(11-13-23)19(25)17-3-1-9-24(17)20(26)18-4-2-14-29-18/h2,4-8,14,17H,1,3,9-13H2/t17-/m1/s1
InChIKeyFQPMNKMSHDICNH-QGZVFWFLSA-N
MW451.55 g/mol
LogP2.02
Rot. Bonds4

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 2537042) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID2537042
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O4S2/c21-15-5-7-16(8-6-15)30(27,28)23-12-10-22(11-13-23)19(25)17-3-1-9-24(17)20(26)18-4-2-14-29-18/h2,4-8,14,17H,1,3,9-13H2/t17-/m1/s1
InChIKeyFQPMNKMSHDICNH-QGZVFWFLSA-N
XLogP2.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
2,2,2-trifluoro-1-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110346944
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809
1-piperidin-1-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 86890935
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
(3-methylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119576927
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 31939799
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41183676
(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943962

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 2537042) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is FQPMNKMSHDICNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c21-15-5-7-16(8-6-15)30(27,28)23-12-10-22(11-13-23)19(25)17-3-1-9-24(17)20(26)18-4-2-14-29-18/h2,4-8,14,17H,1,3,9-13H2/t17-/m1/s1.
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 451.55 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 2537042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).