(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one

C18H28N3O3S+ — CID 9249678

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCCCC1
InChIInChI=1S/C18H27N3O3S/c1-16(19-10-6-3-7-11-19)18(22)20-12-14-21(15-13-20)25(23,24)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3/p+1/t16-/m0/s1
InChIKeyDTLGSGQSPIWGOX-INIZCTEOSA-O
MW366.51 g/mol
LogP-0.02
Rot. Bonds4

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one (PubChem CID 9249678) has the molecular formula C18H28N3O3S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
PubChem CID9249678
Molecular FormulaC18H28N3O3S+
Molecular Weight366.51 g/mol
Exact Mass366.18
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCCCC1
InChIInChI=1S/C18H27N3O3S/c1-16(19-10-6-3-7-11-19)18(22)20-12-14-21(15-13-20)25(23,24)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3/p+1/t16-/m0/s1
InChIKeyDTLGSGQSPIWGOX-INIZCTEOSA-O
XLogP-0.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8743325
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8512627
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512474

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one (CID 9249678) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one is C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one?
The InChIKey is DTLGSGQSPIWGOX-INIZCTEOSA-O. The full InChI is InChI=1S/C18H27N3O3S/c1-16(19-10-6-3-7-11-19)18(22)20-12-14-21(15-13-20)25(23,24)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one has a molecular weight of 366.51 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 9249678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).