[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate

C26H29N3O5S — CID 55357629

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1
InChIInChI=1S/C26H29N3O5S/c27-14-17-29(23-8-2-1-3-9-23)25(30)19-34-26(31)21-12-15-28(16-13-21)35(32,33)24-11-10-20-6-4-5-7-22(20)18-24/h1-3,8-11,18,21H,4-7,12-13,15-17,19H2
InChIKeyWQIVIMJDCMNSIJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.07
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 55357629) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
PubChem CID55357629
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1
InChIInChI=1S/C26H29N3O5S/c27-14-17-29(23-8-2-1-3-9-23)25(30)19-34-26(31)21-12-15-28(16-13-21)35(32,33)24-11-10-20-6-4-5-7-22(20)18-24/h1-3,8-11,18,21H,4-7,12-13,15-17,19H2
InChIKeyWQIVIMJDCMNSIJ-UHFFFAOYSA-N
XLogP3.07
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809002
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24982035
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427378
2-chloroprop-2-enyl 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55459134
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809036
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 39751070
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049313
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate (CID 55357629) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate is N#CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is WQIVIMJDCMNSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c27-14-17-29(23-8-2-1-3-9-23)25(30)19-34-26(31)21-12-15-28(16-13-21)35(32,33)24-11-10-20-6-4-5-7-22(20)18-24/h1-3,8-11,18,21H,4-7,12-13,15-17,19H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55357629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).