phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C20H23NO5S — CID 7984818

IUPACphenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C20H23NO5S/c1-15-8-6-7-13-21(15)27(23,24)19-14-16(11-12-18(19)25-2)20(22)26-17-9-4-3-5-10-17/h3-5,9-12,14-15H,6-8,13H2,1-2H3/t15-/m0/s1
InChIKeyUWAGGZKGHQRWOG-HNNXBMFYSA-N
MW389.47 g/mol
LogP3.48
Rot. Bonds5

About phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7984818) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namephenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7984818
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namephenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C20H23NO5S/c1-15-8-6-7-13-21(15)27(23,24)19-14-16(11-12-18(19)25-2)20(22)26-17-9-4-3-5-10-17/h3-5,9-12,14-15H,6-8,13H2,1-2H3/t15-/m0/s1
InChIKeyUWAGGZKGHQRWOG-HNNXBMFYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42996325
1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 5013104
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51707780

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7984818) is phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is COc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCC[C@@H]1C.
What is the InChIKey of phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is UWAGGZKGHQRWOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-8-6-7-13-21(15)27(23,24)19-14-16(11-12-18(19)25-2)20(22)26-17-9-4-3-5-10-17/h3-5,9-12,14-15H,6-8,13H2,1-2H3/t15-/m0/s1.
What are the key properties of phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7984818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).