[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate

C19H19N3O5S — CID 2097489

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-14-3-2-4-17(11-14)28(25,26)21-10-9-19(24)27-13-18(23)22-16-7-5-15(12-20)6-8-16/h2-8,11,21H,9-10,13H2,1H3,(H,22,23)
InChIKeyFIPAWYKOUCOSSU-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.72
Rot. Bonds8

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

[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 2097489) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID2097489
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-14-3-2-4-17(11-14)28(25,26)21-10-9-19(24)27-13-18(23)22-16-7-5-15(12-20)6-8-16/h2-8,11,21H,9-10,13H2,1H3,(H,22,23)
InChIKeyFIPAWYKOUCOSSU-UHFFFAOYSA-N
XLogP1.72
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.72
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-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate (CID 2097489) is [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate is Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is FIPAWYKOUCOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-14-3-2-4-17(11-14)28(25,26)21-10-9-19(24)27-13-18(23)22-16-7-5-15(12-20)6-8-16/h2-8,11,21H,9-10,13H2,1H3,(H,22,23).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 401.44 g/mol, XLogP of 1.72, 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-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2097489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).