(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C21H25NO6S — CID 8778455

IUPAC(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1
InChIInChI=1S/C21H25NO6S/c1-15-8-6-7-13-22(15)29(24,25)20-14-16(11-12-19(20)27-3)21(23)28-18-10-5-4-9-17(18)26-2/h4-5,9-12,14-15H,6-8,13H2,1-3H3/t15-/m1/s1
InChIKeyYMONMSYVMLOSCD-OAHLLOKOSA-N
MW419.50 g/mol
LogP3.49
Rot. Bonds6

About (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 8778455) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID8778455
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccccc1OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1
InChIInChI=1S/C21H25NO6S/c1-15-8-6-7-13-22(15)29(24,25)20-14-16(11-12-19(20)27-3)21(23)28-18-10-5-4-9-17(18)26-2/h4-5,9-12,14-15H,6-8,13H2,1-3H3/t15-/m1/s1
InChIKeyYMONMSYVMLOSCD-OAHLLOKOSA-N
XLogP3.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
(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 (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 8778455) is (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is COc1ccccc1OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1.
What is the InChIKey of (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is YMONMSYVMLOSCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-15-8-6-7-13-22(15)29(24,25)20-14-16(11-12-19(20)27-3)21(23)28-18-10-5-4-9-17(18)26-2/h4-5,9-12,14-15H,6-8,13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8778455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).