[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C20H24FN3O5S — CID 42980284

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCC1
InChIInChI=1S/C20H24FN3O5S/c21-16-3-5-17(6-4-16)30(27,28)24-11-7-15(8-12-24)19(26)29-13-18(25)23-20(14-22)9-1-2-10-20/h3-6,15H,1-2,7-13H2,(H,23,25)
InChIKeyZVBOGVUGQGCKNW-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.72
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42980284) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42980284
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCC1
InChIInChI=1S/C20H24FN3O5S/c21-16-3-5-17(6-4-16)30(27,28)24-11-7-15(8-12-24)19(26)29-13-18(25)23-20(14-22)9-1-2-10-20/h3-6,15H,1-2,7-13H2,(H,23,25)
InChIKeyZVBOGVUGQGCKNW-UHFFFAOYSA-N
XLogP1.72
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739748
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878271
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187170
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049470
N-[4-(1-cyanocyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100799067

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 42980284) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is N#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZVBOGVUGQGCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c21-16-3-5-17(6-4-16)30(27,28)24-11-7-15(8-12-24)19(26)29-13-18(25)23-20(14-22)9-1-2-10-20/h3-6,15H,1-2,7-13H2,(H,23,25).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42980284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).