3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline

C20H21N3O3S — CID 10287286

IUPAC3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline
SMILESCOc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1
InChIInChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)16-13-15-5-4-6-17(20(15)22-14-16)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3
InChIKeyJRURYAGKJVELQN-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.49
Rot. Bonds4

About 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline

3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline (PubChem CID 10287286) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline.

Molecular Properties

Compound Name3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline
PubChem CID10287286
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline
SMILESCOc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1
InChIInChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)16-13-15-5-4-6-17(20(15)22-14-16)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3
InChIKeyJRURYAGKJVELQN-UHFFFAOYSA-N
XLogP2.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The IUPAC name of 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline (CID 10287286) is 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline.
What is the SMILES notation for 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The canonical SMILES for 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline is COc1ccccc1S(=O)(=O)c1cnc2c(N3CCNCC3)cccc2c1.
What is the InChIKey of 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline?
The InChIKey is JRURYAGKJVELQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)16-13-15-5-4-6-17(20(15)22-14-16)23-11-9-21-10-12-23/h2-8,13-14,21H,9-12H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline?
3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline has a molecular weight of 383.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)sulfonyl-8-piperazin-1-ylquinoline is sourced from PubChem (CID 10287286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).