methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate

C14H20N2O4S — CID 43556348

IUPACmethyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(N)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-7-5-13(15)6-8-16/h2-4,9,13H,5-8,10,15H2,1H3
InChIKeyHJQJYQDUBMWZRH-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.73
Rot. Bonds4

About methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate

methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate (PubChem CID 43556348) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
PubChem CID43556348
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(N)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-7-5-13(15)6-8-16/h2-4,9,13H,5-8,10,15H2,1H3
InChIKeyHJQJYQDUBMWZRH-UHFFFAOYSA-N
XLogP0.73
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61000254
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate (CID 43556348) is methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N2CCC(N)CC2)c1.
What is the InChIKey of methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate?
The InChIKey is HJQJYQDUBMWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-7-5-13(15)6-8-16/h2-4,9,13H,5-8,10,15H2,1H3.
What are the key properties of methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate?
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 43556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).