(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine

C26H38N2O4S2 — CID 162409644

IUPAC(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(C)C)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2CC(C)C)cc1
InChIInChI=1S/C26H38N2O4S2/c1-19(2)15-23-17-28(34(31,32)26-13-9-22(6)10-14-26)24(16-20(3)4)18-27(23)33(29,30)25-11-7-21(5)8-12-25/h7-14,19-20,23-24H,15-18H2,1-6H3/t23-,24-/m0/s1
InChIKeySBQJOFYCBZWACL-ZEQRLZLVSA-N
MW506.73 g/mol
LogP4.83
Rot. Bonds8

About (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine

(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine (PubChem CID 162409644) has the molecular formula C26H38N2O4S2 and a molecular weight of 506.73 g/mol. Its IUPAC name is (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine.

Molecular Properties

Compound Name(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
PubChem CID162409644
Molecular FormulaC26H38N2O4S2
Molecular Weight506.73 g/mol
Exact Mass506.23
IUPAC Name(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(C)C)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2CC(C)C)cc1
InChIInChI=1S/C26H38N2O4S2/c1-19(2)15-23-17-28(34(31,32)26-13-9-22(6)10-14-26)24(16-20(3)4)18-27(23)33(29,30)25-11-7-21(5)8-12-25/h7-14,19-20,23-24H,15-18H2,1-6H3/t23-,24-/m0/s1
InChIKeySBQJOFYCBZWACL-ZEQRLZLVSA-N
XLogP4.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.73
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine
CID 102115233
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
CID 100926221
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine?
The IUPAC name of (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine (CID 162409644) is (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine.
What is the SMILES notation for (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine?
The canonical SMILES for (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine is Cc1ccc(S(=O)(=O)N2C[C@H](CC(C)C)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2CC(C)C)cc1.
What is the InChIKey of (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine?
The InChIKey is SBQJOFYCBZWACL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H38N2O4S2/c1-19(2)15-23-17-28(34(31,32)26-13-9-22(6)10-14-26)24(16-20(3)4)18-27(23)33(29,30)25-11-7-21(5)8-12-25/h7-14,19-20,23-24H,15-18H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine?
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine has a molecular weight of 506.73 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine is sourced from PubChem (CID 162409644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).