[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C25H21ClFN3O5S — CID 2357491

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C25H21ClFN3O5S/c1-29(19-10-8-18(27)9-11-19)36(33,34)21-12-13-23(26)22(16-21)25(32)35-17-24(31)30(15-5-14-28)20-6-3-2-4-7-20/h2-4,6-13,16H,5,15,17H2,1H3
InChIKeyYYODGKZTVLJROG-UHFFFAOYSA-N
MW529.98 g/mol
LogP4.41
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2357491) has the molecular formula C25H21ClFN3O5S and a molecular weight of 529.98 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2357491
Molecular FormulaC25H21ClFN3O5S
Molecular Weight529.98 g/mol
Exact Mass529.09
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C25H21ClFN3O5S/c1-29(19-10-8-18(27)9-11-19)36(33,34)21-12-13-23(26)22(16-21)25(32)35-17-24(31)30(15-5-14-28)20-6-3-2-4-7-20/h2-4,6-13,16H,5,15,17H2,1H3
InChIKeyYYODGKZTVLJROG-UHFFFAOYSA-N
XLogP4.41
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2357491) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is YYODGKZTVLJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O5S/c1-29(19-10-8-18(27)9-11-19)36(33,34)21-12-13-23(26)22(16-21)25(32)35-17-24(31)30(15-5-14-28)20-6-3-2-4-7-20/h2-4,6-13,16H,5,15,17H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 529.98 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 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-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2357491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).