methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride

C14H23ClN2O4S2 — CID 120877013

IUPACmethyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C14H22N2O4S2.ClH/c1-9-7-21-11(13(17)20-4)12(9)22(18,19)16-6-5-10(15)14(2,3)8-16;/h7,10H,5-6,8,15H2,1-4H3;1H
InChIKeyYCUHLWHHMASXSH-UHFFFAOYSA-N
MW382.94 g/mol
LogP2.01
Rot. Bonds3

About methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride

methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride (PubChem CID 120877013) has the molecular formula C14H23ClN2O4S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
PubChem CID120877013
Molecular FormulaC14H23ClN2O4S2
Molecular Weight382.94 g/mol
Exact Mass382.08
IUPAC Namemethyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C14H22N2O4S2.ClH/c1-9-7-21-11(13(17)20-4)12(9)22(18,19)16-6-5-10(15)14(2,3)8-16;/h7,10H,5-6,8,15H2,1-4H3;1H
InChIKeyYCUHLWHHMASXSH-UHFFFAOYSA-N
XLogP2.01
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride (CID 120877013) is methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride is COC(=O)c1scc(C)c1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
The InChIKey is YCUHLWHHMASXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2.ClH/c1-9-7-21-11(13(17)20-4)12(9)22(18,19)16-6-5-10(15)14(2,3)8-16;/h7,10H,5-6,8,15H2,1-4H3;1H.
What are the key properties of methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride?
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120877013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).