3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline

C27H26ClN3O3S — CID 18560130

IUPAC3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H26ClN3O3S/c1-2-34-22-10-13-25-24(18-22)27(31-16-14-30(15-17-31)21-6-4-3-5-7-21)26(19-29-25)35(32,33)23-11-8-20(28)9-12-23/h3-13,18-19H,2,14-17H2,1H3
InChIKeyAMALDTVCYWPXJJ-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.45
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline

3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline (PubChem CID 18560130) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
PubChem CID18560130
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H26ClN3O3S/c1-2-34-22-10-13-25-24(18-22)27(31-16-14-30(15-17-31)21-6-4-3-5-7-21)26(19-29-25)35(32,33)23-11-8-20(28)9-12-23/h3-13,18-19H,2,14-17H2,1H3
InChIKeyAMALDTVCYWPXJJ-UHFFFAOYSA-N
XLogP5.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
3-(4-chlorophenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560129
3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560242
3-(4-chlorophenyl)sulfonyl-4-piperidin-1-ylquinoline
CID 20882607
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
4-[3-(4-chlorophenyl)sulfonylquinolin-4-yl]morpholine
CID 2150542
3-(4-chlorophenyl)sulfonyl-6-ethoxy-N-(3-methoxyphenyl)quinolin-4-amine
CID 18560146
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
CID 20882619
4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
CID 18559569
N-benzyl-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18590209
N-benzyl-3-(4-chlorophenyl)sulfonyl-6-methoxyquinolin-4-amine
CID 18560452
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline (CID 18560130) is 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline is CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
The InChIKey is AMALDTVCYWPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-2-34-22-10-13-25-24(18-22)27(31-16-14-30(15-17-31)21-6-4-3-5-7-21)26(19-29-25)35(32,33)23-11-8-20(28)9-12-23/h3-13,18-19H,2,14-17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline?
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline has a molecular weight of 508.04 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline is sourced from PubChem (CID 18560130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).