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

C29H42FN3O4S — CID 66703389

IUPACN-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)c(C)c1
InChIInChI=1S/C29H42FN3O4S/c1-20-17-21(2)29(22(3)18-20)38(35,36)33(6)15-16-37-19-27(34)31-26-13-9-24(10-14-26)28(32(4)5)23-7-11-25(30)12-8-23/h7-8,11-12,17-18,24,26,28H,9-10,13-16,19H2,1-6H3,(H,31,34)
InChIKeyTUZFLOJTYSCUPH-UHFFFAOYSA-N
MW547.74 g/mol
LogP4.37
Rot. Bonds11

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

N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 66703389) has the molecular formula C29H42FN3O4S and a molecular weight of 547.74 g/mol. Its IUPAC name is N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
PubChem CID66703389
Molecular FormulaC29H42FN3O4S
Molecular Weight547.74 g/mol
Exact Mass547.29
IUPAC NameN-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)c(C)c1
InChIInChI=1S/C29H42FN3O4S/c1-20-17-21(2)29(22(3)18-20)38(35,36)33(6)15-16-37-19-27(34)31-26-13-9-24(10-14-26)28(32(4)5)23-7-11-25(30)12-8-23/h7-8,11-12,17-18,24,26,28H,9-10,13-16,19H2,1-6H3,(H,31,34)
InChIKeyTUZFLOJTYSCUPH-UHFFFAOYSA-N
XLogP4.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (CID 66703389) is N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is Cc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)c(C)c1.
What is the InChIKey of N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
The InChIKey is TUZFLOJTYSCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O4S/c1-20-17-21(2)29(22(3)18-20)38(35,36)33(6)15-16-37-19-27(34)31-26-13-9-24(10-14-26)28(32(4)5)23-7-11-25(30)12-8-23/h7-8,11-12,17-18,24,26,28H,9-10,13-16,19H2,1-6H3,(H,31,34).
What are the key properties of N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?
N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 547.74 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-2-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 66703389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).