(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate

C18H21N3O5S — CID 8853323

IUPAC(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-13(20)15(11-19)17(22)12-26-18(23)16-9-5-6-10-21(16)27(24,25)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-10,12H2,1H3/b20-13+/t15?,16-/m0/s1
InChIKeyHBJCEHWWCSGJAO-DZGIPBBSSA-N
MW391.45 g/mol
LogP1.52
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate

(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 8853323) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID8853323
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-13(20)15(11-19)17(22)12-26-18(23)16-9-5-6-10-21(16)27(24,25)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-10,12H2,1H3/b20-13+/t15?,16-/m0/s1
InChIKeyHBJCEHWWCSGJAO-DZGIPBBSSA-N
XLogP1.52
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973582
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 16616657
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 3255620

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate (CID 8853323) is (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is HBJCEHWWCSGJAO-DZGIPBBSSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(20)15(11-19)17(22)12-26-18(23)16-9-5-6-10-21(16)27(24,25)14-7-3-2-4-8-14/h2-4,7-8,15-16,20H,5-6,9-10,12H2,1H3/b20-13+/t15?,16-/m0/s1.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate?
(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 8853323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).