pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C20H24N2O4S — CID 25354150

IUPACpyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cccnc3)c2)C1
InChIInChI=1S/C20H24N2O4S/c1-15-9-16(2)13-22(12-15)27(24,25)19-7-3-6-18(10-19)20(23)26-14-17-5-4-8-21-11-17/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyZMNDRWAWTILOMB-HZPDHXFCSA-N
MW388.49 g/mol
LogP3.11
Rot. Bonds5

About pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 25354150) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID25354150
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namepyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cccnc3)c2)C1
InChIInChI=1S/C20H24N2O4S/c1-15-9-16(2)13-22(12-15)27(24,25)19-7-3-6-18(10-19)20(23)26-14-17-5-4-8-21-11-17/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyZMNDRWAWTILOMB-HZPDHXFCSA-N
XLogP3.11
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374919
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374915
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 25354150) is pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cccnc3)c2)C1.
What is the InChIKey of pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is ZMNDRWAWTILOMB-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-9-16(2)13-22(12-15)27(24,25)19-7-3-6-18(10-19)20(23)26-14-17-5-4-8-21-11-17/h3-8,10-11,15-16H,9,12-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 388.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 25354150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).