[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C18H23N3O5S — CID 8508449

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)NC1(C#N)CCCC1)S(C)(=O)=O
InChIInChI=1S/C18H23N3O5S/c1-14-7-3-4-8-15(14)21(27(2,24)25)11-17(23)26-12-16(22)20-18(13-19)9-5-6-10-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyJWTXWTDSJSFYBV-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.26
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8508449) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8508449
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)NC1(C#N)CCCC1)S(C)(=O)=O
InChIInChI=1S/C18H23N3O5S/c1-14-7-3-4-8-15(14)21(27(2,24)25)11-17(23)26-12-16(22)20-18(13-19)9-5-6-10-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyJWTXWTDSJSFYBV-UHFFFAOYSA-N
XLogP1.26
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
[2-(benzylamino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508416
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-(4-chloroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508439
[2-(3-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508389
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508465
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7912998
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 34802118

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8508449) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCC(=O)NC1(C#N)CCCC1)S(C)(=O)=O.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is JWTXWTDSJSFYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-14-7-3-4-8-15(14)21(27(2,24)25)11-17(23)26-12-16(22)20-18(13-19)9-5-6-10-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,22).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 393.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8508449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).