methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride

C13H19ClN2O5S — CID 10736621

IUPACmethyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride
SMILESCOC(=O)C1C[NH2+]CCN1S(=O)(=O)c1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C13H18N2O5S.ClH/c1-19-10-3-5-11(6-4-10)21(17,18)15-8-7-14-9-12(15)13(16)20-2;/h3-6,12,14H,7-9H2,1-2H3;1H
InChIKeyQJUXCZUCSXFZMY-UHFFFAOYSA-N
MW350.82 g/mol
LogP-4.19
Rot. Bonds4

About methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride

methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride (PubChem CID 10736621) has the molecular formula C13H19ClN2O5S and a molecular weight of 350.82 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride
PubChem CID10736621
Molecular FormulaC13H19ClN2O5S
Molecular Weight350.82 g/mol
Exact Mass350.07
IUPAC Namemethyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride
SMILESCOC(=O)C1C[NH2+]CCN1S(=O)(=O)c1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C13H18N2O5S.ClH/c1-19-10-3-5-11(6-4-10)21(17,18)15-8-7-14-9-12(15)13(16)20-2;/h3-6,12,14H,7-9H2,1-2H3;1H
InChIKeyQJUXCZUCSXFZMY-UHFFFAOYSA-N
XLogP-4.19
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 5-4.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
CID 10736622
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride?
The IUPAC name of methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride (CID 10736621) is methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride?
The canonical SMILES for methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride is COC(=O)C1C[NH2+]CCN1S(=O)(=O)c1ccc(OC)cc1.[Cl-].
What is the InChIKey of methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride?
The InChIKey is QJUXCZUCSXFZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S.ClH/c1-19-10-3-5-11(6-4-10)21(17,18)15-8-7-14-9-12(15)13(16)20-2;/h3-6,12,14H,7-9H2,1-2H3;1H.
What are the key properties of methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride?
methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride has a molecular weight of 350.82 g/mol, XLogP of -4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride is sourced from PubChem (CID 10736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).