1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine

C20H27N3O2S — CID 23962019

IUPAC1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C20H27N3O2S/c1-4-20(2,3)17-5-7-19(8-6-17)26(24,25)23-15-13-22(14-16-23)18-9-11-21-12-10-18/h5-12H,4,13-16H2,1-3H3
InChIKeyBVWMMQNBCPVSAZ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine

1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine (PubChem CID 23962019) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
PubChem CID23962019
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C20H27N3O2S/c1-4-20(2,3)17-5-7-19(8-6-17)26(24,25)23-15-13-22(14-16-23)18-9-11-21-12-10-18/h5-12H,4,13-16H2,1-3H3
InChIKeyBVWMMQNBCPVSAZ-UHFFFAOYSA-N
XLogP3.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine (CID 23962019) is 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine is CCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine?
The InChIKey is BVWMMQNBCPVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-4-20(2,3)17-5-7-19(8-6-17)26(24,25)23-15-13-22(14-16-23)18-9-11-21-12-10-18/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine?
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine has a molecular weight of 373.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 23962019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).