[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

C21H27ClN2O5S — CID 3622747

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)16-3-4-17(22)18(8-16)23-19(25)12-29-20(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,25)
InChIKeyMZPXRHBXVYMFDE-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.29
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3622747) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3622747
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)16-3-4-17(22)18(8-16)23-19(25)12-29-20(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,25)
InChIKeyMZPXRHBXVYMFDE-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.29
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-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (CID 3622747) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is MZPXRHBXVYMFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)16-3-4-17(22)18(8-16)23-19(25)12-29-20(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 454.98 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3622747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).