[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

C23H24FN3O5S — CID 42973582

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C23H24FN3O5S/c24-19-11-4-5-12-20(19)26(15-8-14-25)22(28)17-32-23(29)21-13-6-7-16-27(21)33(30,31)18-9-2-1-3-10-18/h1-5,9-12,21H,6-8,13,15-17H2
InChIKeyHQHRLVQMMVHSHC-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.86
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 42973582) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID42973582
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccccc1)c1ccccc1F
InChIInChI=1S/C23H24FN3O5S/c24-19-11-4-5-12-20(19)26(15-8-14-25)22(28)17-32-23(29)21-13-6-7-16-27(21)33(30,31)18-9-2-1-3-10-18/h1-5,9-12,21H,6-8,13,15-17H2
InChIKeyHQHRLVQMMVHSHC-UHFFFAOYSA-N
XLogP2.86
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 8853323
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 16616657
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310667

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 42973582) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is N#CCCN(C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccccc1)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is HQHRLVQMMVHSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c24-19-11-4-5-12-20(19)26(15-8-14-25)22(28)17-32-23(29)21-13-6-7-16-27(21)33(30,31)18-9-2-1-3-10-18/h1-5,9-12,21H,6-8,13,15-17H2.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42973582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).