[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C23H28N2O5S — CID 3968956

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-8-7-9-18(2)25(17)22(26)16-30-23(27)19-12-14-21(15-13-19)31(28,29)24(3)20-10-5-4-6-11-20/h4-6,10-15,17-18H,7-9,16H2,1-3H3
InChIKeyGGHAUQKYHWSJJL-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.46
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 3968956) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID3968956
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-8-7-9-18(2)25(17)22(26)16-30-23(27)19-12-14-21(15-13-19)31(28,29)24(3)20-10-5-4-6-11-20/h4-6,10-15,17-18H,7-9,16H2,1-3H3
InChIKeyGGHAUQKYHWSJJL-UHFFFAOYSA-N
XLogP3.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-oxo-1H-quinolin-4-yl) 4-(dimethylsulfamoyl)benzoate
CID 2093655
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-(Benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2118587
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 3968956) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CC1CCCC(C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is GGHAUQKYHWSJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-8-7-9-18(2)25(17)22(26)16-30-23(27)19-12-14-21(15-13-19)31(28,29)24(3)20-10-5-4-6-11-20/h4-6,10-15,17-18H,7-9,16H2,1-3H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).