(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one

C18H27ClN3O3S+ — CID 9318787

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-15(18(23)21-9-3-2-4-10-21)20-11-13-22(14-12-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,15H,2-4,9-14H2,1H3/p+1/t15-/m1/s1
InChIKeyYJMKWPNETPQRSG-OAHLLOKOSA-O
MW400.95 g/mol
LogP0.63
Rot. Bonds4

About (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 9318787) has the molecular formula C18H27ClN3O3S+ and a molecular weight of 400.95 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID9318787
Molecular FormulaC18H27ClN3O3S+
Molecular Weight400.95 g/mol
Exact Mass400.15
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-15(18(23)21-9-3-2-4-10-21)20-11-13-22(14-12-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,15H,2-4,9-14H2,1H3/p+1/t15-/m1/s1
InChIKeyYJMKWPNETPQRSG-OAHLLOKOSA-O
XLogP0.63
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512474
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8517140
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8512627
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one (CID 9318787) is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is YJMKWPNETPQRSG-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H26ClN3O3S/c1-15(18(23)21-9-3-2-4-10-21)20-11-13-22(14-12-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,15H,2-4,9-14H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one?
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 400.95 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 9318787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).