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

C22H24N2O4S — CID 7196977

IUPAC(3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-8-6-20(7-9-21)22(25)28-15-19-5-3-4-18(11-19)12-23/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBHWTZSTYXGXHSI-IRXDYDNUSA-N
MW412.51 g/mol
LogP3.58
Rot. Bonds5

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

(3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7196977) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7196977
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-8-6-20(7-9-21)22(25)28-15-19-5-3-4-18(11-19)12-23/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBHWTZSTYXGXHSI-IRXDYDNUSA-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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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 7196977) is (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)C1.
What is the InChIKey of (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is BHWTZSTYXGXHSI-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-10-17(2)14-24(13-16)29(26,27)21-8-6-20(7-9-21)22(25)28-15-19-5-3-4-18(11-19)12-23/h3-9,11,16-17H,10,13-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(3-cyanophenyl)methyl 4-[(3S,5S)-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 (3-cyanophenyl)methyl 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7196977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).