ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate

C22H29N2O5S+ — CID 2077736

IUPACethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H]([C@H](O)c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3/p+1/t20-,21+/m0/s1
InChIKeyWGFCXTDTTWLQGG-LEWJYISDSA-O
MW433.55 g/mol
LogP0.55
Rot. Bonds7

About ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate

ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate (PubChem CID 2077736) has the molecular formula C22H29N2O5S+ and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
PubChem CID2077736
Molecular FormulaC22H29N2O5S+
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H]([C@H](O)c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3/p+1/t20-,21+/m0/s1
InChIKeyWGFCXTDTTWLQGG-LEWJYISDSA-O
XLogP0.55
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
CID 6964679
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate
CID 146170058
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate (CID 2077736) is ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate is CCOC(=O)[C@H]([C@H](O)c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate?
The InChIKey is WGFCXTDTTWLQGG-LEWJYISDSA-O. The full InChI is InChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3/p+1/t20-,21+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate?
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate has a molecular weight of 433.55 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 2077736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).