[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

C13H19Cl2N3O3S2 — CID 119685119

IUPAC[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCNC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O3S2.ClH/c14-11-1-2-12(21-11)22(19,20)17-7-5-16(6-8-17)13(18)10-3-4-15-9-10;/h1-2,10,15H,3-9H2;1H
InChIKeyODHRILBJSQXHHG-UHFFFAOYSA-N
MW400.35 g/mol
LogP1.27
Rot. Bonds3

About [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (PubChem CID 119685119) has the molecular formula C13H19Cl2N3O3S2 and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
PubChem CID119685119
Molecular FormulaC13H19Cl2N3O3S2
Molecular Weight400.35 g/mol
Exact Mass399.02
IUPAC Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCNC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H18ClN3O3S2.ClH/c14-11-1-2-12(21-11)22(19,20)17-7-5-16(6-8-17)13(18)10-3-4-15-9-10;/h1-2,10,15H,3-9H2;1H
InChIKeyODHRILBJSQXHHG-UHFFFAOYSA-N
XLogP1.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119678710
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986695
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359
(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98337222
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119687808
1-(5-chlorothiophen-2-yl)sulfonylazepane
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Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (CID 119685119) is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is Cl.O=C(C1CCNC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The InChIKey is ODHRILBJSQXHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S2.ClH/c14-11-1-2-12(21-11)22(19,20)17-7-5-16(6-8-17)13(18)10-3-4-15-9-10;/h1-2,10,15H,3-9H2;1H.
What are the key properties of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119685119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).