1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine

C43H56N2O2S — CID 11814383

IUPAC1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
SMILESCCCCCCCCCCCCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-22-29-41-36-44(34-35-45(41)48(46,47)42-32-30-37(2)31-33-42)43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-33,41H,3-12,22,29,34-36H2,1-2H3
InChIKeyXXFWSDCTRWYBOI-UHFFFAOYSA-N
MW665.00 g/mol
LogP10.36
Rot. Bonds18

About 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine

1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine (PubChem CID 11814383) has the molecular formula C43H56N2O2S and a molecular weight of 665.00 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
PubChem CID11814383
Molecular FormulaC43H56N2O2S
Molecular Weight665.00 g/mol
Exact Mass664.41
IUPAC Name1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
SMILESCCCCCCCCCCCCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C43H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-22-29-41-36-44(34-35-45(41)48(46,47)42-32-30-37(2)31-33-42)43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-33,41H,3-12,22,29,34-36H2,1-2H3
InChIKeyXXFWSDCTRWYBOI-UHFFFAOYSA-N
XLogP10.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.00
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
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)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine (CID 11814383) is 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine is CCCCCCCCCCCCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine?
The InChIKey is XXFWSDCTRWYBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2O2S/c1-3-4-5-6-7-8-9-10-11-12-22-29-41-36-44(34-35-45(41)48(46,47)42-32-30-37(2)31-33-42)43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-33,41H,3-12,22,29,34-36H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine?
1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine has a molecular weight of 665.00 g/mol, XLogP of 10.36, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine is sourced from PubChem (CID 11814383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).