8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline

C21H22ClN3O4S2 — CID 55598876

IUPAC8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1
InChIInChI=1S/C21H22ClN3O4S2/c1-30(26,27)18-7-8-19(22)20(14-18)31(28,29)25-12-10-24(11-13-25)15-17-5-2-4-16-6-3-9-23-21(16)17/h2-9,14H,10-13,15H2,1H3
InChIKeyZBIXGNVBUGMJOQ-UHFFFAOYSA-N
MW480.01 g/mol
LogP2.80
Rot. Bonds5

About 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline

8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline (PubChem CID 55598876) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
PubChem CID55598876
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1
InChIInChI=1S/C21H22ClN3O4S2/c1-30(26,27)18-7-8-19(22)20(14-18)31(28,29)25-12-10-24(11-13-25)15-17-5-2-4-16-6-3-9-23-21(16)17/h2-9,14H,10-13,15H2,1H3
InChIKeyZBIXGNVBUGMJOQ-UHFFFAOYSA-N
XLogP2.80
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 55625872
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
N,N-dimethyl-4-(quinolin-8-ylmethyl)piperazine-1-sulfonamide
CID 34787759
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 60505532
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55625793
4-[[6-[4-(quinolin-8-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 43039496
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 46405422
7-[(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methyl]quinolin-8-ol
CID 46837185

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The IUPAC name of 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline (CID 55598876) is 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1.
What is the InChIKey of 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The InChIKey is ZBIXGNVBUGMJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-30(26,27)18-7-8-19(22)20(14-18)31(28,29)25-12-10-24(11-13-25)15-17-5-2-4-16-6-3-9-23-21(16)17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline has a molecular weight of 480.01 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 55598876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).