2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C28H36Cl2FN3O4S — CID 66702833

IUPAC2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C28H36Cl2FN3O4S/c1-33(2)28(21-4-3-5-23(31)14-21)20-8-6-19(7-9-20)16-32-27(35)18-38-24-12-13-34(17-24)39(36,37)26-11-10-22(29)15-25(26)30/h3-5,10-11,14-15,19-20,24,28H,6-9,12-13,16-18H2,1-2H3,(H,32,35)
InChIKeyDJEGYMYRZNEAGE-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.14
Rot. Bonds10

About 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702833) has the molecular formula C28H36Cl2FN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702833
Molecular FormulaC28H36Cl2FN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.18
IUPAC Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C28H36Cl2FN3O4S/c1-33(2)28(21-4-3-5-23(31)14-21)20-8-6-19(7-9-20)16-32-27(35)18-38-24-12-13-34(17-24)39(36,37)26-11-10-22(29)15-25(26)30/h3-5,10-11,14-15,19-20,24,28H,6-9,12-13,16-18H2,1-2H3,(H,32,35)
InChIKeyDJEGYMYRZNEAGE-UHFFFAOYSA-N
XLogP5.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]acetamide
CID 44231420
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702678
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702679
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702698
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66702705
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66702706
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 66702712
2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66702713
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66702722
N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide
CID 66702730
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
CID 66702737
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
CID 66702740

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702833) is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)CC1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is DJEGYMYRZNEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2FN3O4S/c1-33(2)28(21-4-3-5-23(31)14-21)20-8-6-19(7-9-20)16-32-27(35)18-38-24-12-13-34(17-24)39(36,37)26-11-10-22(29)15-25(26)30/h3-5,10-11,14-15,19-20,24,28H,6-9,12-13,16-18H2,1-2H3,(H,32,35).
What are the key properties of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 600.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).