methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate

C13H18N2O5S — CID 10736622

IUPACmethyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18N2O5S/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
InChIKeyKKHWVJPUOAPAQV-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.17
Rot. Bonds4

About methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate

methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate (PubChem CID 10736622) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
PubChem CID10736622
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18N2O5S/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
InChIKeyKKHWVJPUOAPAQV-UHFFFAOYSA-N
XLogP-0.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
(2R)-N-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 166637066
N-butoxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 18675482
methyl 1-(4-methoxyphenyl)sulfonylpiperazin-4-ium-2-carboxylate chloride
CID 10736621
methyl (2R)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161675
methyl 1-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454906
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455363
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
(2R)-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 18659875
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 120763094

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate (CID 10736622) is methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate is COC(=O)C1CNCCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate?
The InChIKey is KKHWVJPUOAPAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/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.
What are the key properties of methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate?
methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 10736622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).