[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C23H21Cl2N3O5S — CID 3934416

IUPAC[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C23H21Cl2N3O5S/c1-2-28(16-6-4-3-5-7-16)34(31,32)17-9-11-19(25)21(13-17)27-22(29)14-33-23(30)15-8-10-18(24)20(26)12-15/h3-13H,2,14,26H2,1H3,(H,27,29)
InChIKeyAMFVUEKGIXEMIN-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.59
Rot. Bonds8

About [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 3934416) has the molecular formula C23H21Cl2N3O5S and a molecular weight of 522.41 g/mol. Its IUPAC name is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID3934416
Molecular FormulaC23H21Cl2N3O5S
Molecular Weight522.41 g/mol
Exact Mass521.06
IUPAC Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C23H21Cl2N3O5S/c1-2-28(16-6-4-3-5-7-16)34(31,32)17-9-11-19(25)21(13-17)27-22(29)14-33-23(30)15-8-10-18(24)20(26)12-15/h3-13H,2,14,26H2,1H3,(H,27,29)
InChIKeyAMFVUEKGIXEMIN-UHFFFAOYSA-N
XLogP4.59
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 3934416) is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is AMFVUEKGIXEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5S/c1-2-28(16-6-4-3-5-7-16)34(31,32)17-9-11-19(25)21(13-17)27-22(29)14-33-23(30)15-8-10-18(24)20(26)12-15/h3-13H,2,14,26H2,1H3,(H,27,29).
What are the key properties of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 522.41 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 3934416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).