methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate

C16H24N2O4S — CID 119965486

IUPACmethyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(C)N)c(C)c1
InChIInChI=1S/C16H24N2O4S/c1-11-10-13(16(19)22-3)7-8-15(11)23(20,21)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3
InChIKeyZGKVBSYIIIWNEY-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.67
Rot. Bonds4

About methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate

methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate (PubChem CID 119965486) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
PubChem CID119965486
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(C)N)c(C)c1
InChIInChI=1S/C16H24N2O4S/c1-11-10-13(16(19)22-3)7-8-15(11)23(20,21)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3
InChIKeyZGKVBSYIIIWNEY-UHFFFAOYSA-N
XLogP1.67
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124688177
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 120999652
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255176
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 97245733
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999660
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The IUPAC name of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate (CID 119965486) is methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The canonical SMILES for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(C)N)c(C)c1.
What is the InChIKey of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
The InChIKey is ZGKVBSYIIIWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-11-10-13(16(19)22-3)7-8-15(11)23(20,21)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3.
What are the key properties of methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate?
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate has a molecular weight of 340.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate is sourced from PubChem (CID 119965486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).