(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine

C23H33N3O2S — CID 44564924

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine
SMILESC[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N3O2S/c1-19-18-25(15-5-6-20-11-13-24-14-12-20)16-17-26(19)29(27,28)22-9-7-21(8-10-22)23(2,3)4/h7-14,19H,5-6,15-18H2,1-4H3/t19-/m1/s1
InChIKeyCOUWYGSTDBDLQS-LJQANCHMSA-N
MW415.60 g/mol
LogP3.71
Rot. Bonds6

About (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine (PubChem CID 44564924) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine
PubChem CID44564924
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine
SMILESC[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N3O2S/c1-19-18-25(15-5-6-20-11-13-24-14-12-20)16-17-26(19)29(27,28)22-9-7-21(8-10-22)23(2,3)4/h7-14,19H,5-6,15-18H2,1-4H3/t19-/m1/s1
InChIKeyCOUWYGSTDBDLQS-LJQANCHMSA-N
XLogP3.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.71
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-(3-pyridin-4-ylpropyl)piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine (CID 44564924) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine is C[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine?
The InChIKey is COUWYGSTDBDLQS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-19-18-25(15-5-6-20-11-13-24-14-12-20)16-17-26(19)29(27,28)22-9-7-21(8-10-22)23(2,3)4/h7-14,19H,5-6,15-18H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(3-pyridin-4-ylpropyl)piperazine has a molecular weight of 415.60 g/mol, XLogP of 3.71, 6 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-(3-pyridin-4-ylpropyl)piperazine is sourced from PubChem (CID 44564924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).