[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C21H22FN3O5S — CID 55312229

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H22FN3O5S/c1-25(13-7-12-23)20(26)15-30-21(27)18(14-16-8-3-2-4-9-16)24-31(28,29)19-11-6-5-10-17(19)22/h2-6,8-11,18,24H,7,13-15H2,1H3
InChIKeyRFEJZSCPWZQXMQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.63
Rot. Bonds10

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 55312229) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID55312229
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCN(CCC#N)C(=O)COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H22FN3O5S/c1-25(13-7-12-23)20(26)15-30-21(27)18(14-16-8-3-2-4-9-16)24-31(28,29)19-11-6-5-10-17(19)22/h2-6,8-11,18,24H,7,13-15H2,1H3
InChIKeyRFEJZSCPWZQXMQ-UHFFFAOYSA-N
XLogP1.63
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51912816
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51549713
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16565795
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55944656
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 24642020
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
cyanomethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849356
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 16528025
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209
N-(3-amino-2-methylpropyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide;hydrochloride
CID 119997361

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 55312229) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is CN(CCC#N)C(=O)COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is RFEJZSCPWZQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-25(13-7-12-23)20(26)15-30-21(27)18(14-16-8-3-2-4-9-16)24-31(28,29)19-11-6-5-10-17(19)22/h2-6,8-11,18,24H,7,13-15H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 447.49 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 55312229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).