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

C21H29N3O2S — CID 44564925

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine
SMILESC[C@@H]1CN(Cc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2S/c1-17-15-23(16-18-9-11-22-12-10-18)13-14-24(17)27(25,26)20-7-5-19(6-8-20)21(2,3)4/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1
InChIKeyWLDFBXGCKXAERK-QGZVFWFLSA-N
MW387.55 g/mol
LogP3.27
Rot. Bonds4

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

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 44564925) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID44564925
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine
SMILESC[C@@H]1CN(Cc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2S/c1-17-15-23(16-18-9-11-22-12-10-18)13-14-24(17)27(25,26)20-7-5-19(6-8-20)21(2,3)4/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1
InChIKeyWLDFBXGCKXAERK-QGZVFWFLSA-N
XLogP3.27
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.27
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-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine (CID 44564925) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine is C[C@@H]1CN(Cc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is WLDFBXGCKXAERK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17-15-23(16-18-9-11-22-12-10-18)13-14-24(17)27(25,26)20-7-5-19(6-8-20)21(2,3)4/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 387.55 g/mol, XLogP of 3.27, 4 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-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 44564925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).