[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C25H29N3O5S — CID 55315532

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESN#CCCN(C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c26-16-7-19-28(22-8-3-1-4-9-22)24(29)20-33-25(30)15-12-21-10-13-23(14-11-21)34(31,32)27-17-5-2-6-18-27/h1,3-4,8-11,13-14H,2,5-7,12,15,17-20H2
InChIKeyZBCSMBNVRBVCLL-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.28
Rot. Bonds10

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55315532) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID55315532
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESN#CCCN(C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O5S/c26-16-7-19-28(22-8-3-1-4-9-22)24(29)20-33-25(30)15-12-21-10-13-23(14-11-21)34(31,32)27-17-5-2-6-18-27/h1,3-4,8-11,13-14H,2,5-7,12,15,17-20H2
InChIKeyZBCSMBNVRBVCLL-UHFFFAOYSA-N
XLogP3.28
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24982035
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555461
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
3-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-N-(2-phenylethyl)propanamide
CID 47081612
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473187
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 55315532) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is N#CCCN(C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is ZBCSMBNVRBVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c26-16-7-19-28(22-8-3-1-4-9-22)24(29)20-33-25(30)15-12-21-10-13-23(14-11-21)34(31,32)27-17-5-2-6-18-27/h1,3-4,8-11,13-14H,2,5-7,12,15,17-20H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 483.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55315532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).