methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C22H34N2O9S2 — CID 71300829

IUPACmethanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCNCC3)ccc2c1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C20H26N2O3.2CH4O3S/c1-15(20(23)25-12-11-22-9-7-21-8-10-22)16-3-4-18-14-19(24-2)6-5-17(18)13-16;2*1-5(2,3)4/h3-6,13-15,21H,7-12H2,1-2H3;2*1H3,(H,2,3,4)/t15-;;/m0../s1
InChIKeyHXLUVFRNDDBYJD-CKUXDGONSA-N
MW534.65 g/mol
LogP1.41
Rot. Bonds6

About methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 71300829) has the molecular formula C22H34N2O9S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namemethanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID71300829
Molecular FormulaC22H34N2O9S2
Molecular Weight534.65 g/mol
Exact Mass534.17
IUPAC Namemethanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN3CCNCC3)ccc2c1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C20H26N2O3.2CH4O3S/c1-15(20(23)25-12-11-22-9-7-21-8-10-22)16-3-4-18-14-19(24-2)6-5-17(18)13-16;2*1-5(2,3)4/h3-6,13-15,21H,7-12H2,1-2H3;2*1H3,(H,2,3,4)/t15-;;/m0../s1
InChIKeyHXLUVFRNDDBYJD-CKUXDGONSA-N
XLogP1.41
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butanoylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 71300845
2-(4-butanoylpiperazin-1-yl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 13458859
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
CID 71300842
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
2-[2-(6-methoxynaphthalen-2-yl)-3-methylmorpholin-4-yl]ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 141129252

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 71300829) is methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCN3CCNCC3)ccc2c1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is HXLUVFRNDDBYJD-CKUXDGONSA-N. The full InChI is InChI=1S/C20H26N2O3.2CH4O3S/c1-15(20(23)25-12-11-22-9-7-21-8-10-22)16-3-4-18-14-19(24-2)6-5-17(18)13-16;2*1-5(2,3)4/h3-6,13-15,21H,7-12H2,1-2H3;2*1H3,(H,2,3,4)/t15-;;/m0../s1.
What are the key properties of methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 534.65 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 71300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).