8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline

C24H29N3O2S — CID 23933018

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)21-11-9-19(10-12-21)18-26-14-16-27(17-15-26)30(28,29)22-8-4-6-20-7-5-13-25-23(20)22/h4-13H,14-18H2,1-3H3
InChIKeyVTTBZTKSDQYTRP-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.04
Rot. Bonds4

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline (PubChem CID 23933018) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
PubChem CID23933018
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-24(2,3)21-11-9-19(10-12-21)18-26-14-16-27(17-15-26)30(28,29)22-8-4-6-20-7-5-13-25-23(20)22/h4-13H,14-18H2,1-3H3
InChIKeyVTTBZTKSDQYTRP-UHFFFAOYSA-N
XLogP4.04
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
8-piperidin-1-ylsulfonylquinoline
CID 768759
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 20972280
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778
8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 55598876
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
8-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylquinoline
CID 20930309
5-(4-benzylpiperazin-1-yl)sulfonyl-8-methylquinoline
CID 46634669

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline (CID 23933018) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The InChIKey is VTTBZTKSDQYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-24(2,3)21-11-9-19(10-12-21)18-26-14-16-27(17-15-26)30(28,29)22-8-4-6-20-7-5-13-25-23(20)22/h4-13H,14-18H2,1-3H3.
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline has a molecular weight of 423.58 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 23933018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).