methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate

C16H24N2O4S — CID 120779112

IUPACmethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C16H24N2O4S/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18/h5-6,9,14H,7-8,10,17H2,1-4H3
InChIKeyMTXVTUFGWDXCFZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate (PubChem CID 120779112) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
PubChem CID120779112
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C16H24N2O4S/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18/h5-6,9,14H,7-8,10,17H2,1-4H3
InChIKeyMTXVTUFGWDXCFZ-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 ≤ 500340.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
Methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 650835
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
Ethyl 4-(piperazine-1-sulfonyl)benzoate
CID 2367439
4-[3-(Cyclopropanecarbonyl-amino)-8-aza-bicyclo[3.2.1]octane-8-sulfonyl]-benzoic acid methyl ester
CID 3218231
Ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
CID 4800529
Methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 4822452
Methyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 25161503
Methyl 3-(piperidine-1-sulfonyl)benzoate
CID 2057603
methyl 2-spiro[1H-indene-1,4''-(hexahydropyridine)]-1-ylsulfonylbenzoate
CID 10068542
Methyl 2-[4-[(2-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 4794204

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate?
The IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate (CID 120779112) is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate.
What is the SMILES notation for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate?
The canonical SMILES for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate is COC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1.
What is the InChIKey of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate?
The InChIKey is MTXVTUFGWDXCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18/h5-6,9,14H,7-8,10,17H2,1-4H3.
What are the key properties of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate?
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate has a molecular weight of 340.45 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)sulfonyl-5-methylbenzoate is sourced from PubChem (CID 120779112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).