3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline

C22H25N3O2S — CID 37088720

IUPAC3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-17-6-8-19(9-7-17)16-24-10-12-25(13-11-24)28(26,27)21-5-3-4-20-14-18(2)15-23-22(20)21/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyJNKMSZHLCKTPDU-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.36
Rot. Bonds4

About 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline

3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline (PubChem CID 37088720) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
PubChem CID37088720
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-17-6-8-19(9-7-17)16-24-10-12-25(13-11-24)28(26,27)21-5-3-4-20-14-18(2)15-23-22(20)21/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyJNKMSZHLCKTPDU-UHFFFAOYSA-N
XLogP3.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 31992064
3-methyl-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonylquinoline
CID 30598898
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
CID 37089838
3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
CID 56550580
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315
N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 31990964
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
N-(2-ethylphenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37089341
N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37091540
1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55886043

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline (CID 37088720) is 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline is Cc1ccc(CN2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1.
What is the InChIKey of 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
The InChIKey is JNKMSZHLCKTPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-6-8-19(9-7-17)16-24-10-12-25(13-11-24)28(26,27)21-5-3-4-20-14-18(2)15-23-22(20)21/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline?
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline has a molecular weight of 395.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 37088720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).