6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline

C24H29N3O2S — CID 10049871

IUPAC6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline
SMILESCc1cc(C(C)(C)C)ccc1S(=O)(=O)c1ccc2nccc(N3CCNCC3)c2c1
InChIInChI=1S/C24H29N3O2S/c1-17-15-18(24(2,3)4)5-8-23(17)30(28,29)19-6-7-21-20(16-19)22(9-10-26-21)27-13-11-25-12-14-27/h5-10,15-16,25H,11-14H2,1-4H3
InChIKeyWXTKRQSOWHXVNJ-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.08
Rot. Bonds3

About 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline

6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline (PubChem CID 10049871) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline.

Molecular Properties

Compound Name6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline
PubChem CID10049871
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline
SMILESCc1cc(C(C)(C)C)ccc1S(=O)(=O)c1ccc2nccc(N3CCNCC3)c2c1
InChIInChI=1S/C24H29N3O2S/c1-17-15-18(24(2,3)4)5-8-23(17)30(28,29)19-6-7-21-20(16-19)22(9-10-26-21)27-13-11-25-12-14-27/h5-10,15-16,25H,11-14H2,1-4H3
InChIKeyWXTKRQSOWHXVNJ-UHFFFAOYSA-N
XLogP4.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline?
The IUPAC name of 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline (CID 10049871) is 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline.
What is the SMILES notation for 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline?
The canonical SMILES for 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline is Cc1cc(C(C)(C)C)ccc1S(=O)(=O)c1ccc2nccc(N3CCNCC3)c2c1.
What is the InChIKey of 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline?
The InChIKey is WXTKRQSOWHXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17-15-18(24(2,3)4)5-8-23(17)30(28,29)19-6-7-21-20(16-19)22(9-10-26-21)27-13-11-25-12-14-27/h5-10,15-16,25H,11-14H2,1-4H3.
What are the key properties of 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline?
6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline has a molecular weight of 423.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2-methylphenyl)sulfonyl-4-piperazin-1-ylquinoline is sourced from PubChem (CID 10049871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).