ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

C20H32N3O5S+ — CID 8532936

IUPACethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)C1
InChIInChI=1S/C20H31N3O5S/c1-4-23(5-2)29(26,27)18-11-7-10-17(13-18)21-19(24)15-22-12-8-9-16(14-22)20(25)28-6-3/h7,10-11,13,16H,4-6,8-9,12,14-15H2,1-3H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyOEKXXKRFZCPUDJ-MRXNPFEDSA-O
MW426.56 g/mol
LogP0.51
Rot. Bonds9

About ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532936) has the molecular formula C20H32N3O5S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8532936
Molecular FormulaC20H32N3O5S+
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Nameethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)C1
InChIInChI=1S/C20H31N3O5S/c1-4-23(5-2)29(26,27)18-11-7-10-17(13-18)21-19(24)15-22-12-8-9-16(14-22)20(25)28-6-3/h7,10-11,13,16H,4-6,8-9,12,14-15H2,1-3H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyOEKXXKRFZCPUDJ-MRXNPFEDSA-O
XLogP0.51
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7809321
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717421
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
N-[3-(diethylsulfamoyl)phenyl]-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583324
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl 3-[[3-(diethylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 42948173
2-(azepan-1-ium-1-yl)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8895996
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8532936) is ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is OEKXXKRFZCPUDJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H31N3O5S/c1-4-23(5-2)29(26,27)18-11-7-10-17(13-18)21-19(24)15-22-12-8-9-16(14-22)20(25)28-6-3/h7,10-11,13,16H,4-6,8-9,12,14-15H2,1-3H3,(H,21,24)/p+1/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).