(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C18H26ClN3O3S — CID 41103121

IUPAC(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-15(18(23)21-8-3-2-4-9-21)20-10-12-22(13-11-20)26(24,25)17-7-5-6-16(19)14-17/h5-7,14-15H,2-4,8-13H2,1H3/t15-/m0/s1
InChIKeyQYOUMSCEPUPKAC-HNNXBMFYSA-N
MW399.94 g/mol
LogP2.05
Rot. Bonds4

About (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 41103121) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID41103121
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-15(18(23)21-8-3-2-4-9-21)20-10-12-22(13-11-20)26(24,25)17-7-5-6-16(19)14-17/h5-7,14-15H,2-4,8-13H2,1H3/t15-/m0/s1
InChIKeyQYOUMSCEPUPKAC-HNNXBMFYSA-N
XLogP2.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
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2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 55354584
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
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(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
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(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
N-benzhydryl-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903436
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 41103121) is (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is QYOUMSCEPUPKAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-15(18(23)21-8-3-2-4-9-21)20-10-12-22(13-11-20)26(24,25)17-7-5-6-16(19)14-17/h5-7,14-15H,2-4,8-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 399.94 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 41103121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).