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

C15H29ClN2O4S — CID 120876999

IUPACmethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C15H28N2O4S.ClH/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-7-5-4-6-11(12)14(18)21-3;/h11-13H,4-10,16H2,1-3H3;1H
InChIKeyKIRYVATZUCRUID-UHFFFAOYSA-N
MW368.93 g/mol
LogP1.53
Rot. Bonds3

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

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride (PubChem CID 120876999) has the molecular formula C15H29ClN2O4S and a molecular weight of 368.93 g/mol. Its IUPAC name is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
PubChem CID120876999
Molecular FormulaC15H29ClN2O4S
Molecular Weight368.93 g/mol
Exact Mass368.15
IUPAC Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C15H28N2O4S.ClH/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-7-5-4-6-11(12)14(18)21-3;/h11-13H,4-10,16H2,1-3H3;1H
InChIKeyKIRYVATZUCRUID-UHFFFAOYSA-N
XLogP1.53
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate
CID 120874816
methyl 2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 107215602
methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate
CID 136532512
1-cyclobutylsulfonyl-3,3-dimethylpiperidin-4-amine
CID 115276642
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 103343391
methyl 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 106835677
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
3,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 115269791
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
CID 120779109
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)cyclopentane-1-carboxylate
CID 103342136
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride (CID 120876999) is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride?
The InChIKey is KIRYVATZUCRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S.ClH/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-7-5-4-6-11(12)14(18)21-3;/h11-13H,4-10,16H2,1-3H3;1H.
What are the key properties of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride?
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 120876999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).