(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

C15H22N3O3S+ — CID 8746787

IUPAC(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C#N)CC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14-4-6-15(7-5-14)22(19,20)18-10-8-17(9-11-18)13(2)12-16/h4-7,13H,3,8-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyGTQGKPGWHZZKDG-ZDUSSCGKSA-O
MW324.43 g/mol
LogP-0.11
Rot. Bonds5

About (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (PubChem CID 8746787) has the molecular formula C15H22N3O3S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
PubChem CID8746787
Molecular FormulaC15H22N3O3S+
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C#N)CC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-21-14-4-6-15(7-5-14)22(19,20)18-10-8-17(9-11-18)13(2)12-16/h4-7,13H,3,8-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyGTQGKPGWHZZKDG-ZDUSSCGKSA-O
XLogP-0.11
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512474
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493110
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493105
3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
CID 7263563
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile (CID 8746787) is (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is CCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C#N)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
The InChIKey is GTQGKPGWHZZKDG-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-14-4-6-15(7-5-14)22(19,20)18-10-8-17(9-11-18)13(2)12-16/h4-7,13H,3,8-11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile?
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile has a molecular weight of 324.43 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 8746787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).