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

C22H31N3O2S — CID 44564923

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O2S/c1-18-17-24(14-11-19-9-12-23-13-10-19)15-16-25(18)28(26,27)21-7-5-20(6-8-21)22(2,3)4/h5-10,12-13,18H,11,14-17H2,1-4H3/t18-/m1/s1
InChIKeyKCQXBMXXGBBPNC-GOSISDBHSA-N
MW401.58 g/mol
LogP3.32
Rot. Bonds5

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

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 44564923) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID44564923
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O2S/c1-18-17-24(14-11-19-9-12-23-13-10-19)15-16-25(18)28(26,27)21-7-5-20(6-8-21)22(2,3)4/h5-10,12-13,18H,11,14-17H2,1-4H3/t18-/m1/s1
InChIKeyKCQXBMXXGBBPNC-GOSISDBHSA-N
XLogP3.32
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.32
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-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (CID 44564923) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is KCQXBMXXGBBPNC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-18-17-24(14-11-19-9-12-23-13-10-19)15-16-25(18)28(26,27)21-7-5-20(6-8-21)22(2,3)4/h5-10,12-13,18H,11,14-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 401.58 g/mol, XLogP of 3.32, 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-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 44564923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).