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

C23H28N2O6S — CID 31878076

IUPAC(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c1
InChIInChI=1S/C23H28N2O6S/c1-24(2)32(28,29)19-10-11-21(25-12-5-4-6-13-25)20(15-19)23(27)31-16-17-8-7-9-18(14-17)22(26)30-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3
InChIKeyPGLQEJUSOHILGU-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.07
Rot. Bonds7

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

(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (PubChem CID 31878076) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
PubChem CID31878076
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c1
InChIInChI=1S/C23H28N2O6S/c1-24(2)32(28,29)19-10-11-21(25-12-5-4-6-13-25)20(15-19)23(27)31-16-17-8-7-9-18(14-17)22(26)30-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3
InChIKeyPGLQEJUSOHILGU-UHFFFAOYSA-N
XLogP3.07
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-carbamoylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 55634329
(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
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 27352639
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 16573126
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (CID 31878076) is (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is COC(=O)c1cccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The InChIKey is PGLQEJUSOHILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-24(2)32(28,29)19-10-11-21(25-12-5-4-6-13-25)20(15-19)23(27)31-16-17-8-7-9-18(14-17)22(26)30-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate has a molecular weight of 460.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 31878076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).