[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C18H17N3O5S — CID 2077902

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c19-12-14-6-8-15(9-7-14)21-17(22)13-26-18(23)10-11-20-27(24,25)16-4-2-1-3-5-16/h1-9,20H,10-11,13H2,(H,21,22)
InChIKeyYDZOZYLZQFXXNR-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.41
Rot. Bonds8

About [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 2077902) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID2077902
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c19-12-14-6-8-15(9-7-14)21-17(22)13-26-18(23)10-11-20-27(24,25)16-4-2-1-3-5-16/h1-9,20H,10-11,13H2,(H,21,22)
InChIKeyYDZOZYLZQFXXNR-UHFFFAOYSA-N
XLogP1.41
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 2077902) is [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is N#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is YDZOZYLZQFXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c19-12-14-6-8-15(9-7-14)21-17(22)13-26-18(23)10-11-20-27(24,25)16-4-2-1-3-5-16/h1-9,20H,10-11,13H2,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 387.42 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 2077902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).