methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate

C15H22N2O5S — CID 120707972

IUPACmethyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2CN)c(OC)c1
InChIInChI=1S/C15H22N2O5S/c1-21-13-9-11(15(18)22-2)6-7-14(13)23(19,20)17-8-4-3-5-12(17)10-16/h6-7,9,12H,3-5,8,10,16H2,1-2H3
InChIKeyBUOPQJQAGKXQEV-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate

methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate (PubChem CID 120707972) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
PubChem CID120707972
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2CN)c(OC)c1
InChIInChI=1S/C15H22N2O5S/c1-21-13-9-11(15(18)22-2)6-7-14(13)23(19,20)17-8-4-3-5-12(17)10-16/h6-7,9,12H,3-5,8,10,16H2,1-2H3
InChIKeyBUOPQJQAGKXQEV-UHFFFAOYSA-N
XLogP0.98
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119965486
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
methyl 4-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-3-methoxybenzoate
CID 120711044
[(2R)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688201
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate (CID 120707972) is methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCC2CN)c(OC)c1.
What is the InChIKey of methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate?
The InChIKey is BUOPQJQAGKXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-21-13-9-11(15(18)22-2)6-7-14(13)23(19,20)17-8-4-3-5-12(17)10-16/h6-7,9,12H,3-5,8,10,16H2,1-2H3.
What are the key properties of methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate?
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate has a molecular weight of 342.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate is sourced from PubChem (CID 120707972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).