methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate

C15H22N2O4S — CID 120779154

IUPACmethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-6-4-11(5-7-12)14(18)21-3/h4-7,13H,8-10,16H2,1-3H3
InChIKeyLKMIVCGDQDLLCJ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.22
Rot. Bonds3

About methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate

methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 120779154) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID120779154
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-6-4-11(5-7-12)14(18)21-3/h4-7,13H,8-10,16H2,1-3H3
InChIKeyLKMIVCGDQDLLCJ-UHFFFAOYSA-N
XLogP1.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779581
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
CID 120779109
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
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;hydrochloride
CID 120779111
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
3,3-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidin-4-amine
CID 120779463
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 120779154) is methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(N)C(C)(C)C2)cc1.
What is the InChIKey of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is LKMIVCGDQDLLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2)10-17(9-8-13(15)16)22(19,20)12-6-4-11(5-7-12)14(18)21-3/h4-7,13H,8-10,16H2,1-3H3.
What are the key properties of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate?
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 120779154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).