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

C15H22N2O4S — CID 119963969

IUPACmethyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(CN)CC2)c(C)c1
InChIInChI=1S/C15H22N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10,16H2,1-2H3
InChIKeyOZFGDDWSBWCYSO-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.14
Rot. Bonds4

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

methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate (PubChem CID 119963969) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
PubChem CID119963969
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(CN)CC2)c(C)c1
InChIInChI=1S/C15H22N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10,16H2,1-2H3
InChIKeyOZFGDDWSBWCYSO-UHFFFAOYSA-N
XLogP1.14
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119964008
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
[1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 120999453
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The IUPAC name of methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate (CID 119963969) is methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(CN)CC2)c(C)c1.
What is the InChIKey of methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The InChIKey is OZFGDDWSBWCYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-7-5-12(10-16)6-8-17/h3-4,9,12H,5-8,10,16H2,1-2H3.
What are the key properties of methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate is sourced from PubChem (CID 119963969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).