(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

C21H26N2O5S — CID 16573126

IUPAC(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-22(2)29(25,26)18-11-12-20(23-13-5-4-6-14-23)19(15-18)21(24)28-17-9-7-16(27-3)8-10-17/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyZUHPUBOTOZKJRI-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.15
Rot. Bonds6

About (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (PubChem CID 16573126) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
PubChem CID16573126
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-22(2)29(25,26)18-11-12-20(23-13-5-4-6-14-23)19(15-18)21(24)28-17-9-7-16(27-3)8-10-17/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyZUHPUBOTOZKJRI-UHFFFAOYSA-N
XLogP3.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.15
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

5-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylbenzamide
CID 55364063
N-(2,4-dimethoxyphenyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 30274722
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
N-(2,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 24979674
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027316
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289008
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
5-(dimethylsulfamoyl)-N-(3-methylbutan-2-yl)-2-piperidin-1-ylbenzamide
CID 51250980

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The IUPAC name of (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (CID 16573126) is (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is COc1ccc(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The InChIKey is ZUHPUBOTOZKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-22(2)29(25,26)18-11-12-20(23-13-5-4-6-14-23)19(15-18)21(24)28-17-9-7-16(27-3)8-10-17/h7-12,15H,4-6,13-14H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 16573126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).