1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride

C19H33ClN2O2S — CID 10905200

IUPAC1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
SMILESCCCCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)CC[NH2+]1.[Cl-]
InChIInChI=1S/C19H32N2O2S.ClH/c1-3-4-5-6-7-8-9-18-16-21(15-14-20-18)24(22,23)19-12-10-17(2)11-13-19;/h10-13,18,20H,3-9,14-16H2,1-2H3;1H
InChIKeyUSNBPXRMMINKBO-UHFFFAOYSA-N
MW389.01 g/mol
LogP-0.31
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride

1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride (PubChem CID 10905200) has the molecular formula C19H33ClN2O2S and a molecular weight of 389.01 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
PubChem CID10905200
Molecular FormulaC19H33ClN2O2S
Molecular Weight389.01 g/mol
Exact Mass388.20
IUPAC Name1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
SMILESCCCCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)CC[NH2+]1.[Cl-]
InChIInChI=1S/C19H32N2O2S.ClH/c1-3-4-5-6-7-8-9-18-16-21(15-14-20-18)24(22,23)19-12-10-17(2)11-13-19;/h10-13,18,20H,3-9,14-16H2,1-2H3;1H
InChIKeyUSNBPXRMMINKBO-UHFFFAOYSA-N
XLogP-0.31
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.01
LogP ≤ 5-0.31
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

(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride (CID 10905200) is 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride is CCCCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)CC[NH2+]1.[Cl-].
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride?
The InChIKey is USNBPXRMMINKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S.ClH/c1-3-4-5-6-7-8-9-18-16-21(15-14-20-18)24(22,23)19-12-10-17(2)11-13-19;/h10-13,18,20H,3-9,14-16H2,1-2H3;1H.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride?
1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride has a molecular weight of 389.01 g/mol, XLogP of -0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride is sourced from PubChem (CID 10905200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).