[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C21H27ClN2O6S — CID 3895844

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O6S/c1-24(2)31(28,29)15-3-4-16(22)17(6-15)23-18(25)11-30-19(26)20-7-13-5-14(8-20)10-21(27,9-13)12-20/h3-4,6,13-14,27H,5,7-12H2,1-2H3,(H,23,25)
InChIKeyAKBGHMFSVCHSKK-UHFFFAOYSA-N
MW470.98 g/mol
LogP2.40
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3895844) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3895844
Molecular FormulaC21H27ClN2O6S
Molecular Weight470.98 g/mol
Exact Mass470.13
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O6S/c1-24(2)31(28,29)15-3-4-16(22)17(6-15)23-18(25)11-30-19(26)20-7-13-5-14(8-20)10-21(27,9-13)12-20/h3-4,6,13-14,27H,5,7-12H2,1-2H3,(H,23,25)
InChIKeyAKBGHMFSVCHSKK-UHFFFAOYSA-N
XLogP2.40
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3895844) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is AKBGHMFSVCHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c1-24(2)31(28,29)15-3-4-16(22)17(6-15)23-18(25)11-30-19(26)20-7-13-5-14(8-20)10-21(27,9-13)12-20/h3-4,6,13-14,27H,5,7-12H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 2.40, 6 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] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3895844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).