[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C25H27N3O7S — CID 24982035

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O7S/c26-11-4-12-28(20-5-2-1-3-6-20)24(29)18-35-25(30)19-9-13-27(14-10-19)36(31,32)21-7-8-22-23(17-21)34-16-15-33-22/h1-3,5-8,17,19H,4,9-10,12-16,18H2
InChIKeyVGFMLNWTHOVGHU-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.35
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 24982035) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID24982035
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O7S/c26-11-4-12-28(20-5-2-1-3-6-20)24(29)18-35-25(30)19-9-13-27(14-10-19)36(31,32)21-7-8-22-23(17-21)34-16-15-33-22/h1-3,5-8,17,19H,4,9-10,12-16,18H2
InChIKeyVGFMLNWTHOVGHU-UHFFFAOYSA-N
XLogP2.35
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55357629
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29331188
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427378
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 43028707

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 24982035) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is VGFMLNWTHOVGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c26-11-4-12-28(20-5-2-1-3-6-20)24(29)18-35-25(30)19-9-13-27(14-10-19)36(31,32)21-7-8-22-23(17-21)34-16-15-33-22/h1-3,5-8,17,19H,4,9-10,12-16,18H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 24982035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).