1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium

C16H26N3O4S2+ — CID 7768351

IUPAC1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C16H25N3O4S2/c1-2-17-11-13-19(14-12-17)25(22,23)16-7-5-15(6-8-16)24(20,21)18-9-3-4-10-18/h5-8H,2-4,9-14H2,1H3/p+1
InChIKeyFDHODCWWTZTDTK-UHFFFAOYSA-O
MW388.54 g/mol
LogP-0.62
Rot. Bonds5

About 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium

1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium (PubChem CID 7768351) has the molecular formula C16H26N3O4S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
PubChem CID7768351
Molecular FormulaC16H26N3O4S2+
Molecular Weight388.54 g/mol
Exact Mass388.14
IUPAC Name1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
SMILESCC[NH+]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C16H25N3O4S2/c1-2-17-11-13-19(14-12-17)25(22,23)16-7-5-15(6-8-16)24(20,21)18-9-3-4-10-18/h5-8H,2-4,9-14H2,1H3/p+1
InChIKeyFDHODCWWTZTDTK-UHFFFAOYSA-O
XLogP-0.62
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
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[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
1-ethyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-ium
CID 6957248
1-(4-methylphenyl)sulfonyl-azacycloundecane
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CID 4061891
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium (CID 7768351) is 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium is CC[NH+]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is FDHODCWWTZTDTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O4S2/c1-2-17-11-13-19(14-12-17)25(22,23)16-7-5-15(6-8-16)24(20,21)18-9-3-4-10-18/h5-8H,2-4,9-14H2,1H3/p+1.
What are the key properties of 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium?
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 388.54 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7768351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).