2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride

C17H29ClN2O2S — CID 11121973

IUPAC2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
SMILESCCCCCCC1C[NH2+]CCN1S(=O)(=O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C17H28N2O2S.ClH/c1-3-4-5-6-7-16-14-18-12-13-19(16)22(20,21)17-10-8-15(2)9-11-17;/h8-11,16,18H,3-7,12-14H2,1-2H3;1H
InChIKeyATELJVODTXNMDB-UHFFFAOYSA-N
MW360.95 g/mol
LogP-1.09
Rot. Bonds7

About 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride

2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride (PubChem CID 11121973) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride.

Molecular Properties

Compound Name2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
PubChem CID11121973
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC Name2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
SMILESCCCCCCC1C[NH2+]CCN1S(=O)(=O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C17H28N2O2S.ClH/c1-3-4-5-6-7-16-14-18-12-13-19(16)22(20,21)17-10-8-15(2)9-11-17;/h8-11,16,18H,3-7,12-14H2,1-2H3;1H
InChIKeyATELJVODTXNMDB-UHFFFAOYSA-N
XLogP-1.09
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
CID 10905200
1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
CID 11814383
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride?
The IUPAC name of 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride (CID 11121973) is 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride.
What is the SMILES notation for 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride?
The canonical SMILES for 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride is CCCCCCC1C[NH2+]CCN1S(=O)(=O)c1ccc(C)cc1.[Cl-].
What is the InChIKey of 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride?
The InChIKey is ATELJVODTXNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S.ClH/c1-3-4-5-6-7-16-14-18-12-13-19(16)22(20,21)17-10-8-15(2)9-11-17;/h8-11,16,18H,3-7,12-14H2,1-2H3;1H.
What are the key properties of 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride?
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride has a molecular weight of 360.95 g/mol, XLogP of -1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride is sourced from PubChem (CID 11121973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).