2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide

C21H29ClN2O4S — CID 11626362

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide
SMILESCNS(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIInChI=1S/C21H29ClN2O4S/c1-20(2,28-17-6-4-16(22)5-7-17)19(25)24-18-14-8-13-9-15(18)12-21(10-13,11-14)29(26,27)23-3/h4-7,13-15,18,23H,8-12H2,1-3H3,(H,24,25)
InChIKeyLAWOOLSGJUVOSC-UHFFFAOYSA-N
MW440.99 g/mol
LogP3.11
Rot. Bonds6

About 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide (PubChem CID 11626362) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide
PubChem CID11626362
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide
SMILESCNS(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIInChI=1S/C21H29ClN2O4S/c1-20(2,28-17-6-4-16(22)5-7-17)19(25)24-18-14-8-13-9-15(18)12-21(10-13,11-14)29(26,27)23-3/h4-7,13-15,18,23H,8-12H2,1-3H3,(H,24,25)
InChIKeyLAWOOLSGJUVOSC-UHFFFAOYSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide (CID 11626362) is 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide is CNS(=O)(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide?
The InChIKey is LAWOOLSGJUVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4S/c1-20(2,28-17-6-4-16(22)5-7-17)19(25)24-18-14-8-13-9-15(18)12-21(10-13,11-14)29(26,27)23-3/h4-7,13-15,18,23H,8-12H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide has a molecular weight of 440.99 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[5-(methylsulfamoyl)-2-adamantyl]propanamide is sourced from PubChem (CID 11626362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).