[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

C20H25N3O5S — CID 42981676

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C20H25N3O5S/c21-15-20(11-5-6-12-20)22-18(24)14-28-19(25)17-10-4-7-13-23(17)29(26,27)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-14H2,(H,22,24)
InChIKeyBBZNALUKDFNCJQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.73
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 42981676) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID42981676
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C20H25N3O5S/c21-15-20(11-5-6-12-20)22-18(24)14-28-19(25)17-10-4-7-13-23(17)29(26,27)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-14H2,(H,22,24)
InChIKeyBBZNALUKDFNCJQ-UHFFFAOYSA-N
XLogP1.73
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928959
(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 8853323
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973582

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 42981676) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is N#CC1(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is BBZNALUKDFNCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c21-15-20(11-5-6-12-20)22-18(24)14-28-19(25)17-10-4-7-13-23(17)29(26,27)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-14H2,(H,22,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.73, 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-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42981676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).