(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile

C17H20N3O2S+ — CID 8743070

IUPAC(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H19N3O2S/c1-14(13-18)19-8-10-20(11-9-19)23(21,22)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMFEWEEKMBKEFNS-AWEZNQCLSA-O
MW330.43 g/mol
LogP0.64
Rot. Bonds3

About (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile

(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile (PubChem CID 8743070) has the molecular formula C17H20N3O2S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
PubChem CID8743070
Molecular FormulaC17H20N3O2S+
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
SMILESC[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C17H19N3O2S/c1-14(13-18)19-8-10-20(11-9-19)23(21,22)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11H2,1H3/p+1/t14-/m0/s1
InChIKeyMFEWEEKMBKEFNS-AWEZNQCLSA-O
XLogP0.64
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9493856
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246
(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9493851
1-[(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8692344
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
1-(2-chlorophenyl)-4-naphthalen-2-ylsulfonylpiperazin-1-ium
CID 3390322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile?
The IUPAC name of (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile (CID 8743070) is (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile.
What is the SMILES notation for (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile?
The canonical SMILES for (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile is C[C@@H](C#N)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile?
The InChIKey is MFEWEEKMBKEFNS-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H19N3O2S/c1-14(13-18)19-8-10-20(11-9-19)23(21,22)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile?
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile has a molecular weight of 330.43 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 8743070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).