2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide

C31H42Cl3N3O4S — CID 66703418

IUPAC2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
SMILESCN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C31H42Cl3N3O4S/c1-36(42(39,40)31-27(33)20-25(32)21-28(31)34)18-19-41-22-30(38)35-26-13-11-24(12-14-26)29(37-16-6-3-7-17-37)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,35,38)
InChIKeyFVNCKRYTDKXKGT-UHFFFAOYSA-N
MW659.12 g/mol
LogP6.45
Rot. Bonds13

About 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide

2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide (PubChem CID 66703418) has the molecular formula C31H42Cl3N3O4S and a molecular weight of 659.12 g/mol. Its IUPAC name is 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
PubChem CID66703418
Molecular FormulaC31H42Cl3N3O4S
Molecular Weight659.12 g/mol
Exact Mass657.20
IUPAC Name2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
SMILESCN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C31H42Cl3N3O4S/c1-36(42(39,40)31-27(33)20-25(32)21-28(31)34)18-19-41-22-30(38)35-26-13-11-24(12-14-26)29(37-16-6-3-7-17-37)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,35,38)
InChIKeyFVNCKRYTDKXKGT-UHFFFAOYSA-N
XLogP6.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.12
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[cyclopropyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
CID 66703118
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
CID 66703322
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 66703135
4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexan-1-one
CID 66756268
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-N-[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]acetamide
CID 66703124
N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 66703389
2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 69321042
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 66702944
N-[4-[[2-(dimethylamino)phenyl]methyl]cyclohexyl]-2-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703472
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
CID 66702840
2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
CID 87115781
N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
CID 66703044

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The IUPAC name of 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide (CID 66703418) is 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide is CN(CCOCC(=O)NC1CCC(C(CCc2ccccc2)N2CCCCC2)CC1)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
The InChIKey is FVNCKRYTDKXKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl3N3O4S/c1-36(42(39,40)31-27(33)20-25(32)21-28(31)34)18-19-41-22-30(38)35-26-13-11-24(12-14-26)29(37-16-6-3-7-17-37)15-10-23-8-4-2-5-9-23/h2,4-5,8-9,20-21,24,26,29H,3,6-7,10-19,22H2,1H3,(H,35,38).
What are the key properties of 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide?
2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide has a molecular weight of 659.12 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide is sourced from PubChem (CID 66703418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).