[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate

C28H33ClN2O5S — CID 3506722

IUPAC[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H33ClN2O5S/c1-2-31(22-6-4-3-5-7-22)37(34,35)23-8-9-24(29)25(13-23)30-26(32)18-36-27(33)17-28-14-19-10-20(15-28)12-21(11-19)16-28/h3-9,13,19-21H,2,10-12,14-18H2,1H3,(H,30,32)
InChIKeyIJZOLDOGKWMLMS-UHFFFAOYSA-N
MW545.10 g/mol
LogP5.64
Rot. Bonds9

About [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 3506722) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID3506722
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H33ClN2O5S/c1-2-31(22-6-4-3-5-7-22)37(34,35)23-8-9-24(29)25(13-23)30-26(32)18-36-27(33)17-28-14-19-10-20(15-28)12-21(11-19)16-28/h3-9,13,19-21H,2,10-12,14-18H2,1H3,(H,30,32)
InChIKeyIJZOLDOGKWMLMS-UHFFFAOYSA-N
XLogP5.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 3506722) is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is IJZOLDOGKWMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5S/c1-2-31(22-6-4-3-5-7-22)37(34,35)23-8-9-24(29)25(13-23)30-26(32)18-36-27(33)17-28-14-19-10-20(15-28)12-21(11-19)16-28/h3-9,13,19-21H,2,10-12,14-18H2,1H3,(H,30,32).
What are the key properties of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 545.10 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 3506722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).