(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine

C26H38N2O3S — CID 162408468

IUPAC(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine
SMILESCCCCCC[C@H](C)[C@@H]1CN(c2ccc(OC)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38N2O3S/c1-5-6-7-8-9-22(3)26-20-27(23-12-14-24(31-4)15-13-23)18-19-28(26)32(29,30)25-16-10-21(2)11-17-25/h10-17,22,26H,5-9,18-20H2,1-4H3/t22-,26-/m0/s1
InChIKeyLRAXYHQGIGZGIP-NVQXNPDNSA-N
MW458.67 g/mol
LogP5.49
Rot. Bonds10

About (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine

(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine (PubChem CID 162408468) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine
PubChem CID162408468
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC Name(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine
SMILESCCCCCC[C@H](C)[C@@H]1CN(c2ccc(OC)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38N2O3S/c1-5-6-7-8-9-22(3)26-20-27(23-12-14-24(31-4)15-13-23)18-19-28(26)32(29,30)25-16-10-21(2)11-17-25/h10-17,22,26H,5-9,18-20H2,1-4H3/t22-,26-/m0/s1
InChIKeyLRAXYHQGIGZGIP-NVQXNPDNSA-N
XLogP5.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
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1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
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N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine?
The IUPAC name of (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine (CID 162408468) is (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine?
The canonical SMILES for (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine is CCCCCC[C@H](C)[C@@H]1CN(c2ccc(OC)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine?
The InChIKey is LRAXYHQGIGZGIP-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-5-6-7-8-9-22(3)26-20-27(23-12-14-24(31-4)15-13-23)18-19-28(26)32(29,30)25-16-10-21(2)11-17-25/h10-17,22,26H,5-9,18-20H2,1-4H3/t22-,26-/m0/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine?
(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine has a molecular weight of 458.67 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine is sourced from PubChem (CID 162408468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).