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

C27H34Cl2FN3O4S — CID 66703001

IUPAC2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C27H34Cl2FN3O4S/c1-32(2)27(19-4-3-5-21(30)14-19)18-6-9-22(10-7-18)31-26(34)17-37-23-12-13-33(16-23)38(35,36)25-11-8-20(28)15-24(25)29/h3-5,8,11,14-15,18,22-23,27H,6-7,9-10,12-13,16-17H2,1-2H3,(H,31,34)
InChIKeyIIZZYDBSGWFXSS-UHFFFAOYSA-N
MW586.56 g/mol
LogP4.89
Rot. Bonds9

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

2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide (PubChem CID 66703001) has the molecular formula C27H34Cl2FN3O4S and a molecular weight of 586.56 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
PubChem CID66703001
Molecular FormulaC27H34Cl2FN3O4S
Molecular Weight586.56 g/mol
Exact Mass585.16
IUPAC Name2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)COC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C27H34Cl2FN3O4S/c1-32(2)27(19-4-3-5-21(30)14-19)18-6-9-22(10-7-18)31-26(34)17-37-23-12-13-33(16-23)38(35,36)25-11-8-20(28)15-24(25)29/h3-5,8,11,14-15,18,22-23,27H,6-7,9-10,12-13,16-17H2,1-2H3,(H,31,34)
InChIKeyIIZZYDBSGWFXSS-UHFFFAOYSA-N
XLogP4.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702679
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
CID 66702889
N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703472
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703170
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703212
2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid
CID 66703566
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 66702944
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide
CID 66755961
3-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]propanamide
CID 66702807
1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 77144746
(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 98008354
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27799156

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]acetamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide (CID 66703001) is 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(NC(=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]acetamide?
The InChIKey is IIZZYDBSGWFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O4S/c1-32(2)27(19-4-3-5-21(30)14-19)18-6-9-22(10-7-18)31-26(34)17-37-23-12-13-33(16-23)38(35,36)25-11-8-20(28)15-24(25)29/h3-5,8,11,14-15,18,22-23,27H,6-7,9-10,12-13,16-17H2,1-2H3,(H,31,34).
What are the key properties of 2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide?
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide has a molecular weight of 586.56 g/mol, XLogP of 4.89, 9 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]acetamide is sourced from PubChem (CID 66703001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).