[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C20H29FN2O5S — CID 7803545

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C20H29FN2O5S/c1-5-23(6-2)29(26,27)16-7-8-18(21)17(10-16)20(25)28-13-19(24)22-11-14(3)9-15(4)12-22/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyPFPLHGYDSPPNPM-GJZGRUSLSA-N
MW428.53 g/mol
LogP2.52
Rot. Bonds7

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7803545) has the molecular formula C20H29FN2O5S and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID7803545
Molecular FormulaC20H29FN2O5S
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C20H29FN2O5S/c1-5-23(6-2)29(26,27)16-7-8-18(21)17(10-16)20(25)28-13-19(24)22-11-14(3)9-15(4)12-22/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyPFPLHGYDSPPNPM-GJZGRUSLSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 46668209
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
(2-morpholin-4-yl-2-oxoethyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976407
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 7803545) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is PFPLHGYDSPPNPM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29FN2O5S/c1-5-23(6-2)29(26,27)16-7-8-18(21)17(10-16)20(25)28-13-19(24)22-11-14(3)9-15(4)12-22/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 428.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7803545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).