2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide

C22H31ClN2O4S — CID 11712182

IUPAC2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide
SMILESCN(C)S(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIInChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(26)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(27,28)25(3)4/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,26)
InChIKeyVJHGNFUYSRHHAB-UHFFFAOYSA-N
MW455.02 g/mol
LogP3.45
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide (PubChem CID 11712182) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide
PubChem CID11712182
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC Name2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide
SMILESCN(C)S(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIInChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(26)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(27,28)25(3)4/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,26)
InChIKeyVJHGNFUYSRHHAB-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide (CID 11712182) is 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide is CN(C)S(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide?
The InChIKey is VJHGNFUYSRHHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(26)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(27,28)25(3)4/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide has a molecular weight of 455.02 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-adamantyl]-2-methylpropanamide is sourced from PubChem (CID 11712182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).