(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine

C27H33N3O2S — CID 44564877

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33N3O2S/c1-21-20-29(26(22-8-6-5-7-9-22)23-14-16-28-17-15-23)18-19-30(21)33(31,32)25-12-10-24(11-13-25)27(2,3)4/h5-17,21,26H,18-20H2,1-4H3/t21-,26?/m1/s1
InChIKeyLZCZUKPEJQUQJF-OSMGYRLQSA-N
MW463.65 g/mol
LogP4.86
Rot. Bonds5

About (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine (PubChem CID 44564877) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine
PubChem CID44564877
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33N3O2S/c1-21-20-29(26(22-8-6-5-7-9-22)23-14-16-28-17-15-23)18-19-30(21)33(31,32)25-12-10-24(11-13-25)27(2,3)4/h5-17,21,26H,18-20H2,1-4H3/t21-,26?/m1/s1
InChIKeyLZCZUKPEJQUQJF-OSMGYRLQSA-N
XLogP4.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine (CID 44564877) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine is C[C@@H]1CN(C(c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine?
The InChIKey is LZCZUKPEJQUQJF-OSMGYRLQSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-21-20-29(26(22-8-6-5-7-9-22)23-14-16-28-17-15-23)18-19-30(21)33(31,32)25-12-10-24(11-13-25)27(2,3)4/h5-17,21,26H,18-20H2,1-4H3/t21-,26?/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine has a molecular weight of 463.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[phenyl(pyridin-4-yl)methyl]piperazine is sourced from PubChem (CID 44564877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).