ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate

C18H27FN2O6S2 — CID 162365456

IUPACethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)c(F)c2)C1
InChIInChI=1S/C18H27FN2O6S2/c1-4-20(5-2)29(25,26)17-10-9-15(12-16(17)19)28(23,24)21-11-7-8-14(13-21)18(22)27-6-3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1
InChIKeyXPQBDDUIYROMBU-CQSZACIVSA-N
MW450.55 g/mol
LogP1.82
Rot. Bonds8

About ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 162365456) has the molecular formula C18H27FN2O6S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
PubChem CID162365456
Molecular FormulaC18H27FN2O6S2
Molecular Weight450.55 g/mol
Exact Mass450.13
IUPAC Nameethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)c(F)c2)C1
InChIInChI=1S/C18H27FN2O6S2/c1-4-20(5-2)29(25,26)17-10-9-15(12-16(17)19)28(23,24)21-11-7-8-14(13-21)18(22)27-6-3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1
InChIKeyXPQBDDUIYROMBU-CQSZACIVSA-N
XLogP1.82
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
CID 162365281
Ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 162365354
ethyl (3R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365356
ethyl (3R)-1-[4-(dipropylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365376
ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 162365444
ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365464
ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate
CID 166632946
1-(4-Fluorobenzenesulfonyl)piperidine-3-carboxylic acid
CID 2770512
Ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3188539
Ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
CID 24979649

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate (CID 162365456) is ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)c(F)c2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is XPQBDDUIYROMBU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27FN2O6S2/c1-4-20(5-2)29(25,26)17-10-9-15(12-16(17)19)28(23,24)21-11-7-8-14(13-21)18(22)27-6-3/h9-10,12,14H,4-8,11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 450.55 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(diethylsulfamoyl)-3-fluorophenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 162365456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).