8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline

C21H23N3O3S — CID 3242540

IUPAC8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C21H23N3O3S/c1-2-27-19-10-11-20(18-9-6-12-22-21(18)19)28(25,26)24-15-13-23(14-16-24)17-7-4-3-5-8-17/h3-12H,2,13-16H2,1H3
InChIKeyKTMNEXSYMQJECT-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.14
Rot. Bonds5

About 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline

8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline (PubChem CID 3242540) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline.

Molecular Properties

Compound Name8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline
PubChem CID3242540
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C21H23N3O3S/c1-2-27-19-10-11-20(18-9-6-12-22-21(18)19)28(25,26)24-15-13-23(14-16-24)17-7-4-3-5-8-17/h3-12H,2,13-16H2,1H3
InChIKeyKTMNEXSYMQJECT-UHFFFAOYSA-N
XLogP3.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 23674
CID 23674
CID 3929482
CID 3929482
CID 25164128
CID 25164128
CID 25189510
CID 25189510
CID 25190195
CID 25190195
CID 1267630
CID 1267630
CID 613863
CID 613863
CID 626312
CID 626312
CID 93310
CID 93310
CID 45028568
CID 45028568
CID 46703923
CID 46703923
CID 3241189
CID 3241189

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline?
The IUPAC name of 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline (CID 3242540) is 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline.
What is the SMILES notation for 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline?
The canonical SMILES for 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline is CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12.
What is the InChIKey of 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline?
The InChIKey is KTMNEXSYMQJECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-27-19-10-11-20(18-9-6-12-22-21(18)19)28(25,26)24-15-13-23(14-16-24)17-7-4-3-5-8-17/h3-12H,2,13-16H2,1H3.
What are the key properties of 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline?
8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline has a molecular weight of 397.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-5-(4-phenylpiperazin-1-yl)sulfonylquinoline is sourced from PubChem (CID 3242540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).