3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

C22H30N4O4S2 — CID 45370258

IUPAC3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-22(2,3)17-5-7-18(8-6-17)32(29,30)20-16-31(27,28)15-19(20)25-11-13-26(14-12-25)21-23-9-4-10-24-21/h4-10,19-20H,11-16H2,1-3H3
InChIKeyFWPJXLIAWIDFAX-UHFFFAOYSA-N
MW478.64 g/mol
LogP1.54
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide

3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 45370258) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID45370258
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H30N4O4S2/c1-22(2,3)17-5-7-18(8-6-17)32(29,30)20-16-31(27,28)15-19(20)25-11-13-26(14-12-25)21-23-9-4-10-24-21/h4-10,19-20H,11-16H2,1-3H3
InChIKeyFWPJXLIAWIDFAX-UHFFFAOYSA-N
XLogP1.54
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide (CID 45370258) is 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is CC(C)(C)c1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is FWPJXLIAWIDFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-22(2,3)17-5-7-18(8-6-17)32(29,30)20-16-31(27,28)15-19(20)25-11-13-26(14-12-25)21-23-9-4-10-24-21/h4-10,19-20H,11-16H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide?
3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 478.64 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 45370258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).