(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C22H27NO6S — CID 24980312

IUPAC(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1OC
InChIInChI=1S/C22H27NO6S/c1-16-11-13-23(14-12-16)30(25,26)19-9-7-17(8-10-19)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,16H,11-15H2,1-3H3
InChIKeyVPBPJSKJQOMYFT-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.48
Rot. Bonds7

About (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 24980312) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID24980312
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1OC
InChIInChI=1S/C22H27NO6S/c1-16-11-13-23(14-12-16)30(25,26)19-9-7-17(8-10-19)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,16H,11-15H2,1-3H3
InChIKeyVPBPJSKJQOMYFT-UHFFFAOYSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 8857900
1,3-Benzodioxol-5-ylmethyl 3-(piperidin-1-ylsulfonyl)benzoate
CID 1292483
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
(2-Methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9106949
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 24978776
(2,3-Dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979413
(2,3-Dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24982352
(2,3-Dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 25161561
(2,3-Dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 25162104
2-(4-Methoxyphenyl)acetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25163176
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 24980312) is (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is COc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is VPBPJSKJQOMYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16-11-13-23(14-12-16)30(25,26)19-9-7-17(8-10-19)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,16H,11-15H2,1-3H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 433.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24980312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).