N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

C27H34Cl3N3O4S — CID 66703472

IUPACN-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)c1ccccc1CC1CCC(NC(=O)COC2CCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C27H34Cl3N3O4S/c1-32(2)25-6-4-3-5-19(25)13-18-7-9-21(10-8-18)31-26(34)17-37-22-11-12-33(16-22)38(35,36)27-23(29)14-20(28)15-24(27)30/h3-6,14-15,18,21-22H,7-13,16-17H2,1-2H3,(H,31,34)
InChIKeyXHXQVJSGGQWEBI-UHFFFAOYSA-N
MW603.01 g/mol
LogP5.41
Rot. Bonds9

About N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66703472) has the molecular formula C27H34Cl3N3O4S and a molecular weight of 603.01 g/mol. Its IUPAC name is N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID66703472
Molecular FormulaC27H34Cl3N3O4S
Molecular Weight603.01 g/mol
Exact Mass601.13
IUPAC NameN-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)c1ccccc1CC1CCC(NC(=O)COC2CCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C27H34Cl3N3O4S/c1-32(2)25-6-4-3-5-19(25)13-18-7-9-21(10-8-18)31-26(34)17-37-22-11-12-33(16-22)38(35,36)27-23(29)14-20(28)15-24(27)30/h3-6,14-15,18,21-22H,7-13,16-17H2,1-2H3,(H,31,34)
InChIKeyXHXQVJSGGQWEBI-UHFFFAOYSA-N
XLogP5.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.01
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66703001
[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 60957920
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703170
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-N-[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]acetamide
CID 66703124
2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
CID 66703418
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
CID 66702840
(3R)-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-amine
CID 115301799
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 55566141
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-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
[1-(2,6-dichloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 71103813
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropylacetamide
CID 46294933

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66703472) is N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is CN(C)c1ccccc1CC1CCC(NC(=O)COC2CCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)C2)CC1.
What is the InChIKey of N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is XHXQVJSGGQWEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl3N3O4S/c1-32(2)25-6-4-3-5-19(25)13-18-7-9-21(10-8-18)31-26(34)17-37-22-11-12-33(16-22)38(35,36)27-23(29)14-20(28)15-24(27)30/h3-6,14-15,18,21-22H,7-13,16-17H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 603.01 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66703472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).