[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

C24H32ClN3O6S — CID 4833870

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H32ClN3O6S/c1-28(2)35(32,33)18-3-4-19(25)20(8-18)27-22(30)14-34-23(31)13-26-21(29)12-24-9-15-5-16(10-24)7-17(6-15)11-24/h3-4,8,15-17H,5-7,9-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyVATFEDATFCCPBJ-UHFFFAOYSA-N
MW526.06 g/mol
LogP2.79
Rot. Bonds9

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 4833870) has the molecular formula C24H32ClN3O6S and a molecular weight of 526.06 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID4833870
Molecular FormulaC24H32ClN3O6S
Molecular Weight526.06 g/mol
Exact Mass525.17
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H32ClN3O6S/c1-28(2)35(32,33)18-3-4-19(25)20(8-18)27-22(30)14-34-23(31)13-26-21(29)12-24-9-15-5-16(10-24)7-17(6-15)11-24/h3-4,8,15-17H,5-7,9-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyVATFEDATFCCPBJ-UHFFFAOYSA-N
XLogP2.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 4029771
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 4414784
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 3629557
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3623640
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3951466
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4047599
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4332185
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 4844942
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 15944738
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 24979218
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3971040
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 4798956

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 4833870) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is VATFEDATFCCPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O6S/c1-28(2)35(32,33)18-3-4-19(25)20(8-18)27-22(30)14-34-23(31)13-26-21(29)12-24-9-15-5-16(10-24)7-17(6-15)11-24/h3-4,8,15-17H,5-7,9-14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 526.06 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 4833870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).