(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C22H24N2O4S — CID 2642170

IUPAC(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-5-3-4-20(11-21)22(25)28-15-19-8-6-18(12-23)7-9-19/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyLWFINWABYAEZHQ-IAGOWNOFSA-N
MW412.51 g/mol
LogP3.58
Rot. Bonds5

About (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2642170) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2642170
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-5-3-4-20(11-21)22(25)28-15-19-8-6-18(12-23)7-9-19/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyLWFINWABYAEZHQ-IAGOWNOFSA-N
XLogP3.58
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
(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
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2642170) is (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1.
What is the InChIKey of (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is LWFINWABYAEZHQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-5-3-4-20(11-21)22(25)28-15-19-8-6-18(12-23)7-9-19/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2642170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).