(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

C22H27N3O5S — CID 55634329

IUPAC(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-24(2)31(28,29)18-9-10-20(25-11-4-3-5-12-25)19(14-18)22(27)30-15-16-7-6-8-17(13-16)21(23)26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,26)
InChIKeyMAIAASGXSBRIGH-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.38
Rot. Bonds7

About (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (PubChem CID 55634329) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
PubChem CID55634329
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-24(2)31(28,29)18-9-10-20(25-11-4-3-5-12-25)19(14-18)22(27)30-15-16-7-6-8-17(13-16)21(23)26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,26)
InChIKeyMAIAASGXSBRIGH-UHFFFAOYSA-N
XLogP2.38
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864
(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 27352639
(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027316
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 16573126
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 55673941

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (CID 55634329) is (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cccc(C(N)=O)c2)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The InChIKey is MAIAASGXSBRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-24(2)31(28,29)18-9-10-20(25-11-4-3-5-12-25)19(14-18)22(27)30-15-16-7-6-8-17(13-16)21(23)26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,23,26).
What are the key properties of (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate has a molecular weight of 445.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 55634329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).