2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C24H27Cl2FN2O4S — CID 66910554

IUPAC2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-24(2,33-22-20(25)10-14(27)11-21(22)26)23(30)28-15-12-17-4-5-18(13-15)29(17)16-6-8-19(9-7-16)34(3,31)32/h6-11,15,17-18H,4-5,12-13H2,1-3H3,(H,28,30)/t15?,17-,18+
InChIKeyUIUMARMPGAGYAW-ZNXRZULTSA-N
MW529.46 g/mol
LogP5.01
Rot. Bonds6

About 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 66910554) has the molecular formula C24H27Cl2FN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID66910554
Molecular FormulaC24H27Cl2FN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.11
IUPAC Name2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-24(2,33-22-20(25)10-14(27)11-21(22)26)23(30)28-15-12-17-4-5-18(13-15)29(17)16-6-8-19(9-7-16)34(3,31)32/h6-11,15,17-18H,4-5,12-13H2,1-3H3,(H,28,30)/t15?,17-,18+
InChIKeyUIUMARMPGAGYAW-ZNXRZULTSA-N
XLogP5.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The IUPAC name of 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 66910554) is 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.
What is the SMILES notation for 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The canonical SMILES for 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is UIUMARMPGAGYAW-ZNXRZULTSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O4S/c1-24(2,33-22-20(25)10-14(27)11-21(22)26)23(30)28-15-12-17-4-5-18(13-15)29(17)16-6-8-19(9-7-16)34(3,31)32/h6-11,15,17-18H,4-5,12-13H2,1-3H3,(H,28,30)/t15?,17-,18+.
What are the key properties of 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 529.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-fluorophenoxy)-2-methyl-N-[(1S,5R)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 66910554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).