(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine

C36H34N2O4S2 — CID 134953521

IUPAC(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C36H34N2O4S2/c1-27-18-22-32(23-19-27)43(39,40)37-26-34(29-12-6-3-7-13-29)38(44(41,42)33-24-20-28(2)21-25-33)36(31-16-10-5-11-17-31)35(37)30-14-8-4-9-15-30/h3-25,34-36H,26H2,1-2H3/t34-,35-,36-/m1/s1
InChIKeyARCIXFQWADVYLD-KUFDTJSHSA-N
MW622.81 g/mol
LogP7.22
Rot. Bonds7

About (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine

(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine (PubChem CID 134953521) has the molecular formula C36H34N2O4S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine.

Molecular Properties

Compound Name(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
PubChem CID134953521
Molecular FormulaC36H34N2O4S2
Molecular Weight622.81 g/mol
Exact Mass622.20
IUPAC Name(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C36H34N2O4S2/c1-27-18-22-32(23-19-27)43(39,40)37-26-34(29-12-6-3-7-13-29)38(44(41,42)33-24-20-28(2)21-25-33)36(31-16-10-5-11-17-31)35(37)30-14-8-4-9-15-30/h3-25,34-36H,26H2,1-2H3/t34-,35-,36-/m1/s1
InChIKeyARCIXFQWADVYLD-KUFDTJSHSA-N
XLogP7.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
CID 11167017
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine?
The IUPAC name of (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine (CID 134953521) is (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine.
What is the SMILES notation for (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine?
The canonical SMILES for (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine?
The InChIKey is ARCIXFQWADVYLD-KUFDTJSHSA-N. The full InChI is InChI=1S/C36H34N2O4S2/c1-27-18-22-32(23-19-27)43(39,40)37-26-34(29-12-6-3-7-13-29)38(44(41,42)33-24-20-28(2)21-25-33)36(31-16-10-5-11-17-31)35(37)30-14-8-4-9-15-30/h3-25,34-36H,26H2,1-2H3/t34-,35-,36-/m1/s1.
What are the key properties of (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine?
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine has a molecular weight of 622.81 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine is sourced from PubChem (CID 134953521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).