[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

C26H25N3O5S — CID 41399072

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)c1
InChIInChI=1S/C26H25N3O5S/c1-19-8-6-9-21(16-19)28-35(32,33)23-13-12-20(2)24(17-23)26(31)34-18-25(30)29(15-7-14-27)22-10-4-3-5-11-22/h3-6,8-13,16-17,28H,7,15,18H2,1-2H3
InChIKeyVFUWRJBNYFOUBX-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.21
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 41399072) 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] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID41399072
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)c1
InChIInChI=1S/C26H25N3O5S/c1-19-8-6-9-21(16-19)28-35(32,33)23-13-12-20(2)24(17-23)26(31)34-18-25(30)29(15-7-14-27)22-10-4-3-5-11-22/h3-6,8-13,16-17,28H,7,15,18H2,1-2H3
InChIKeyVFUWRJBNYFOUBX-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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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25044124
[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42968167
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42987140
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2579895
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399101
N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide
CID 56572383
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 41399072) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is VFUWRJBNYFOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-19-8-6-9-21(16-19)28-35(32,33)23-13-12-20(2)24(17-23)26(31)34-18-25(30)29(15-7-14-27)22-10-4-3-5-11-22/h3-6,8-13,16-17,28H,7,15,18H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]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] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 41399072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).