3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline

C22H23N3O4S2 — CID 34157363

IUPAC3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cccc2c1
InChIInChI=1S/C22H23N3O4S2/c1-18-16-20-8-5-9-21(22(20)23-17-18)31(28,29)25-13-11-24(12-14-25)30(26,27)15-10-19-6-3-2-4-7-19/h2-10,15-17H,11-14H2,1H3/b15-10+
InChIKeyWMLHMRGUSJXBTK-XNTDXEJSSA-N
MW457.58 g/mol
LogP2.85
Rot. Bonds5

About 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline

3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline (PubChem CID 34157363) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline
PubChem CID34157363
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cccc2c1
InChIInChI=1S/C22H23N3O4S2/c1-18-16-20-8-5-9-21(22(20)23-17-18)31(28,29)25-13-11-24(12-14-25)30(26,27)15-10-19-6-3-2-4-7-19/h2-10,15-17H,11-14H2,1H3/b15-10+
InChIKeyWMLHMRGUSJXBTK-XNTDXEJSSA-N
XLogP2.85
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline with MolForge

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Related Compounds

3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
1-(2-chloro-4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 55530053
5-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 133351886
N,N-dimethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 43074722
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119293056
2-(4-chlorophenoxy)-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethanone
CID 55615112
1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55886043
3-methyl-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonylquinoline
CID 30598898
3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
CID 37089838
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560546
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline?
The IUPAC name of 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline (CID 34157363) is 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline is Cc1cnc2c(S(=O)(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cccc2c1.
What is the InChIKey of 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline?
The InChIKey is WMLHMRGUSJXBTK-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-18-16-20-8-5-9-21(22(20)23-17-18)31(28,29)25-13-11-24(12-14-25)30(26,27)15-10-19-6-3-2-4-7-19/h2-10,15-17H,11-14H2,1H3/b15-10+.
What are the key properties of 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline?
3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline has a molecular weight of 457.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 34157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).