3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline

C27H27N3O2S — CID 18560242

IUPAC3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H27N3O2S/c1-2-21-13-14-25-24(19-21)27(26(20-28-25)33(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)22-9-5-3-6-10-22/h3-14,19-20H,2,15-18H2,1H3
InChIKeyQDWQXLXREFXTBB-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.96
Rot. Bonds5

About 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline

3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline (PubChem CID 18560242) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
PubChem CID18560242
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIInChI=1S/C27H27N3O2S/c1-2-21-13-14-25-24(19-21)27(26(20-28-25)33(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)22-9-5-3-6-10-22/h3-14,19-20H,2,15-18H2,1H3
InChIKeyQDWQXLXREFXTBB-UHFFFAOYSA-N
XLogP4.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline (CID 18560242) is 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline is CCc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline?
The InChIKey is QDWQXLXREFXTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-21-13-14-25-24(19-21)27(26(20-28-25)33(31,32)23-11-7-4-8-12-23)30-17-15-29(16-18-30)22-9-5-3-6-10-22/h3-14,19-20H,2,15-18H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline?
3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline has a molecular weight of 457.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline is sourced from PubChem (CID 18560242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).