N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide

C28H37Cl3FN3O4S — CID 66702730

IUPACN-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C28H37Cl3FN3O4S/c1-34(2)27(21-5-4-6-23(32)15-21)20-9-7-19(8-10-20)11-12-33-26(36)18-39-14-13-35(3)40(37,38)28-24(30)16-22(29)17-25(28)31/h4-6,15-17,19-20,27H,7-14,18H2,1-3H3,(H,33,36)
InChIKeyQYKAKYYOSMJADE-UHFFFAOYSA-N
MW637.05 g/mol
LogP6.04
Rot. Bonds13

About N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide

N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 66702730) has the molecular formula C28H37Cl3FN3O4S and a molecular weight of 637.05 g/mol. Its IUPAC name is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide
PubChem CID66702730
Molecular FormulaC28H37Cl3FN3O4S
Molecular Weight637.05 g/mol
Exact Mass635.16
IUPAC NameN-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C28H37Cl3FN3O4S/c1-34(2)27(21-5-4-6-23(32)15-21)20-9-7-19(8-10-20)11-12-33-26(36)18-39-14-13-35(3)40(37,38)28-24(30)16-22(29)17-25(28)31/h4-6,15-17,19-20,27H,7-14,18H2,1-3H3,(H,33,36)
InChIKeyQYKAKYYOSMJADE-UHFFFAOYSA-N
XLogP6.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide (CID 66702730) is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide?
The InChIKey is QYKAKYYOSMJADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl3FN3O4S/c1-34(2)27(21-5-4-6-23(32)15-21)20-9-7-19(8-10-20)11-12-33-26(36)18-39-14-13-35(3)40(37,38)28-24(30)16-22(29)17-25(28)31/h4-6,15-17,19-20,27H,7-14,18H2,1-3H3,(H,33,36).
What are the key properties of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide?
N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 637.05 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).