methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C14H19NO4S — CID 787656

IUPACmethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C14H19NO4S/c1-11-5-3-4-10-15(11)20(17,18)13-8-6-12(7-9-13)14(16)19-2/h6-9,11H,3-5,10H2,1-2H3/t11-/m1/s1
InChIKeyBRBRSZUHYAXFRP-LLVKDONJSA-N
MW297.38 g/mol
LogP2.04
Rot. Bonds3

About methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 787656) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID787656
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C14H19NO4S/c1-11-5-3-4-10-15(11)20(17,18)13-8-6-12(7-9-13)14(16)19-2/h6-9,11H,3-5,10H2,1-2H3/t11-/m1/s1
InChIKeyBRBRSZUHYAXFRP-LLVKDONJSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 40881781
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
methyl 5-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 26467539
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
N-[3-(2-methoxyethoxy)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55408143
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881646
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 46402513
N-(2-methoxyphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 999491
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 787656) is methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1.
What is the InChIKey of methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is BRBRSZUHYAXFRP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-5-3-4-10-15(11)20(17,18)13-8-6-12(7-9-13)14(16)19-2/h6-9,11H,3-5,10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).