5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline

C22H25N3O3S — CID 3240135

IUPAC5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C22H25N3O3S/c1-2-28-20-10-11-21(19-9-6-12-23-22(19)20)29(26,27)25-15-13-24(14-16-25)17-18-7-4-3-5-8-18/h3-12H,2,13-17H2,1H3
InChIKeyOMRZEVYJERGSOR-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.14
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline

5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline (PubChem CID 3240135) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline
PubChem CID3240135
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIInChI=1S/C22H25N3O3S/c1-2-28-20-10-11-21(19-9-6-12-23-22(19)20)29(26,27)25-15-13-24(14-16-25)17-18-7-4-3-5-8-18/h3-12H,2,13-17H2,1H3
InChIKeyOMRZEVYJERGSOR-UHFFFAOYSA-N
XLogP3.14
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 23674
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CID 3929482
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CID 25164128
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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 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline (CID 3240135) is 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline is CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline?
The InChIKey is OMRZEVYJERGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-28-20-10-11-21(19-9-6-12-23-22(19)20)29(26,27)25-15-13-24(14-16-25)17-18-7-4-3-5-8-18/h3-12H,2,13-17H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline?
5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline has a molecular weight of 411.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)sulfonyl-8-ethoxyquinoline is sourced from PubChem (CID 3240135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).