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

C22H31N3O2S — CID 44564922

IUPAC(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine
SMILESCC(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIInChI=1S/C22H31N3O2S/c1-17-16-24(18(2)19-10-12-23-13-11-19)14-15-25(17)28(26,27)21-8-6-20(7-9-21)22(3,4)5/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyDITLQKIQKDAIBV-QNSVNVJESA-N
MW401.58 g/mol
LogP3.84
Rot. Bonds4

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

(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine (PubChem CID 44564922) 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-(1-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine
PubChem CID44564922
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine
SMILESCC(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIInChI=1S/C22H31N3O2S/c1-17-16-24(18(2)19-10-12-23-13-11-19)14-15-25(17)28(26,27)21-8-6-20(7-9-21)22(3,4)5/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyDITLQKIQKDAIBV-QNSVNVJESA-N
XLogP3.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.84
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-(1-pyridin-4-ylethyl)piperazine?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine (CID 44564922) is (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine is CC(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine?
The InChIKey is DITLQKIQKDAIBV-QNSVNVJESA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17-16-24(18(2)19-10-12-23-13-11-19)14-15-25(17)28(26,27)21-8-6-20(7-9-21)22(3,4)5/h6-13,17-18H,14-16H2,1-5H3/t17-,18?/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine?
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(1-pyridin-4-ylethyl)piperazine has a molecular weight of 401.58 g/mol, XLogP of 3.84, 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-(1-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 44564922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).