methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride

C13H21ClN2O4S2 — CID 120779175

IUPACmethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)s1.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-13(2)8-15(7-6-10(13)14)21(17,18)11-5-4-9(20-11)12(16)19-3;/h4-5,10H,6-8,14H2,1-3H3;1H
InChIKeyVXTZDRNVFDMQSM-UHFFFAOYSA-N
MW368.91 g/mol
LogP1.70
Rot. Bonds3

About methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride

methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride (PubChem CID 120779175) has the molecular formula C13H21ClN2O4S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
PubChem CID120779175
Molecular FormulaC13H21ClN2O4S2
Molecular Weight368.91 g/mol
Exact Mass368.06
IUPAC Namemethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)s1.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-13(2)8-15(7-6-10(13)14)21(17,18)11-5-4-9(20-11)12(16)19-3;/h4-5,10H,6-8,14H2,1-3H3;1H
InChIKeyVXTZDRNVFDMQSM-UHFFFAOYSA-N
XLogP1.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778998
1-(5-chlorothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779861
methyl 5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 167188486
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
CID 120779111
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
CID 120779109
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
CID 120778972

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride (CID 120779175) is methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)s1.Cl.
What is the InChIKey of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The InChIKey is VXTZDRNVFDMQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2.ClH/c1-13(2)8-15(7-6-10(13)14)21(17,18)11-5-4-9(20-11)12(16)19-3;/h4-5,10H,6-8,14H2,1-3H3;1H.
What are the key properties of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120779175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).