[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

C26H25N3O5S — CID 2481484

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25N3O5S/c1-19-9-14-24(17-20(19)2)35(32,33)28-22-12-10-21(11-13-22)26(31)34-18-25(30)29(16-6-15-27)23-7-4-3-5-8-23/h3-5,7-14,17,28H,6,16,18H2,1-2H3
InChIKeyFVACNOSVGYFWEE-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.21
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 2481484) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID2481484
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25N3O5S/c1-19-9-14-24(17-20(19)2)35(32,33)28-22-12-10-21(11-13-22)26(31)34-18-25(30)29(16-6-15-27)23-7-4-3-5-8-23/h3-5,7-14,17,28H,6,16,18H2,1-2H3
InChIKeyFVACNOSVGYFWEE-UHFFFAOYSA-N
XLogP4.21
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 2481484) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is FVACNOSVGYFWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-19-9-14-24(17-20(19)2)35(32,33)28-22-12-10-21(11-13-22)26(31)34-18-25(30)29(16-6-15-27)23-7-4-3-5-8-23/h3-5,7-14,17,28H,6,16,18H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2481484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).