1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium

C18H30ClN3O2S+2 — CID 4756116

IUPAC1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium
SMILESCCC[NH+]1CCC([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H28ClN3O2S/c1-2-9-20-10-7-17(8-11-20)21-12-14-22(15-13-21)25(23,24)18-5-3-16(19)4-6-18/h3-6,17H,2,7-15H2,1H3/p+2
InChIKeyMXBXTSWTXIQPJA-UHFFFAOYSA-P
MW387.98 g/mol
LogP-0.31
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium

1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium (PubChem CID 4756116) has the molecular formula C18H30ClN3O2S+2 and a molecular weight of 387.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium
PubChem CID4756116
Molecular FormulaC18H30ClN3O2S+2
Molecular Weight387.98 g/mol
Exact Mass387.17
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium
SMILESCCC[NH+]1CCC([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H28ClN3O2S/c1-2-9-20-10-7-17(8-11-20)21-12-14-22(15-13-21)25(23,24)18-5-3-16(19)4-6-18/h3-6,17H,2,7-15H2,1H3/p+2
InChIKeyMXBXTSWTXIQPJA-UHFFFAOYSA-P
XLogP-0.31
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922111
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979815
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(4-chlorophenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
CID 91914700
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 8692999
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
CID 8744066
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium (CID 4756116) is 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium is CCC[NH+]1CCC([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium?
The InChIKey is MXBXTSWTXIQPJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28ClN3O2S/c1-2-9-20-10-7-17(8-11-20)21-12-14-22(15-13-21)25(23,24)18-5-3-16(19)4-6-18/h3-6,17H,2,7-15H2,1H3/p+2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium?
1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium has a molecular weight of 387.98 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-(1-propylpiperidin-1-ium-4-yl)piperazin-4-ium is sourced from PubChem (CID 4756116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).