methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride

C13H21ClN2O4S2 — CID 120874742

IUPACmethyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-9-8-20-11(13(16)19-2)12(9)21(17,18)15-6-4-3-5-10(15)7-14;/h8,10H,3-7,14H2,1-2H3;1H
InChIKeyAMUUBVVJUODIHF-UHFFFAOYSA-N
MW368.91 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride

methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride (PubChem CID 120874742) has the molecular formula C13H21ClN2O4S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
PubChem CID120874742
Molecular FormulaC13H21ClN2O4S2
Molecular Weight368.91 g/mol
Exact Mass368.06
IUPAC Namemethyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-9-8-20-11(13(16)19-2)12(9)21(17,18)15-6-4-3-5-10(15)7-14;/h8,10H,3-7,14H2,1-2H3;1H
InChIKeyAMUUBVVJUODIHF-UHFFFAOYSA-N
XLogP1.77
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
CID 102748837
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102749517
3-(2-carbamoylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748132
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120874977
methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102794941
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride (CID 120874742) is methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride is COC(=O)c1scc(C)c1S(=O)(=O)N1CCCCC1CN.Cl.
What is the InChIKey of methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The InChIKey is AMUUBVVJUODIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2.ClH/c1-9-8-20-11(13(16)19-2)12(9)21(17,18)15-6-4-3-5-10(15)7-14;/h8,10H,3-7,14H2,1-2H3;1H.
What are the key properties of methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120874742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).