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

C23H29NO6S — CID 25388701

IUPAC(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)cc1OC
InChIInChI=1S/C23H29NO6S/c1-16-10-17(2)14-24(13-16)31(26,27)20-7-5-6-19(12-20)23(25)30-15-18-8-9-21(28-3)22(11-18)29-4/h5-9,11-12,16-17H,10,13-15H2,1-4H3/t16-,17+
InChIKeyMJAGEVZMGXZAES-CALCHBBNSA-N
MW447.55 g/mol
LogP3.73
Rot. Bonds7

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

(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 25388701) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID25388701
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)cc1OC
InChIInChI=1S/C23H29NO6S/c1-16-10-17(2)14-24(13-16)31(26,27)20-7-5-6-19(12-20)23(25)30-15-18-8-9-21(28-3)22(11-18)29-4/h5-9,11-12,16-17H,10,13-15H2,1-4H3/t16-,17+
InChIKeyMJAGEVZMGXZAES-CALCHBBNSA-N
XLogP3.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3434532
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374915
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374919

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 25388701) is (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is MJAGEVZMGXZAES-CALCHBBNSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-16-10-17(2)14-24(13-16)31(26,27)20-7-5-6-19(12-20)23(25)30-15-18-8-9-21(28-3)22(11-18)29-4/h5-9,11-12,16-17H,10,13-15H2,1-4H3/t16-,17+.
What are the key properties of (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 447.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 25388701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).