[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C23H28N2O5S — CID 4878924

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-9-11-20(12-10-17)24(3)31(28,29)21-8-4-7-19(14-21)23(27)30-16-22(26)25-13-5-6-18(2)15-25/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3
InChIKeyHJUFAUDTVQPZKG-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.24
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 4878924) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID4878924
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C23H28N2O5S/c1-17-9-11-20(12-10-17)24(3)31(28,29)21-8-4-7-19(14-21)23(27)30-16-22(26)25-13-5-6-18(2)15-25/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3
InChIKeyHJUFAUDTVQPZKG-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 4599622
4-methoxy-N-methyl-N-[4-(4-morpholinylcarbonyl)phenyl]benzenesulfonamide
CID 1095430
[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-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[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
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2332648
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 4878924) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC(C)C3)c2)cc1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is HJUFAUDTVQPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-9-11-20(12-10-17)24(3)31(28,29)21-8-4-7-19(14-21)23(27)30-16-22(26)25-13-5-6-18(2)15-25/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4878924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).