1-octadecylsulfonyl-4-(2-phenylethyl)piperazine

C30H54N2O2S — CID 68994874

IUPAC1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H54N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-35(33,34)32-27-25-31(26-28-32)24-23-30-21-18-17-19-22-30/h17-19,21-22H,2-16,20,23-29H2,1H3
InChIKeyKCSCUFOSPSWRRN-UHFFFAOYSA-N
MW506.84 g/mol
LogP7.44
Rot. Bonds21

About 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine

1-octadecylsulfonyl-4-(2-phenylethyl)piperazine (PubChem CID 68994874) has the molecular formula C30H54N2O2S and a molecular weight of 506.84 g/mol. Its IUPAC name is 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
PubChem CID68994874
Molecular FormulaC30H54N2O2S
Molecular Weight506.84 g/mol
Exact Mass506.39
IUPAC Name1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H54N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-35(33,34)32-27-25-31(26-28-32)24-23-30-21-18-17-19-22-30/h17-19,21-22H,2-16,20,23-29H2,1H3
InChIKeyKCSCUFOSPSWRRN-UHFFFAOYSA-N
XLogP7.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
2-ethyl-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]butanamide
CID 16881163
1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 113074549
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
1-(cyclopropylmethyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 110708725
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
CID 68862832

Frequently Asked Questions

What is the IUPAC name of 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine (CID 68994874) is 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine is CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine?
The InChIKey is KCSCUFOSPSWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-35(33,34)32-27-25-31(26-28-32)24-23-30-21-18-17-19-22-30/h17-19,21-22H,2-16,20,23-29H2,1H3.
What are the key properties of 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine?
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine has a molecular weight of 506.84 g/mol, XLogP of 7.44, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylsulfonyl-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 68994874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).