2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C33H42FN3O4S — CID 66702611

IUPAC2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C33H42FN3O4S/c1-36(2)33(29-17-19-30(34)20-18-29)28-15-13-26(14-16-28)23-35-32(38)25-41-22-21-37(24-27-9-5-3-6-10-27)42(39,40)31-11-7-4-8-12-31/h3-12,17-20,26,28,33H,13-16,21-25H2,1-2H3,(H,35,38)
InChIKeyDKPJAZMGVJMDJA-UHFFFAOYSA-N
MW595.78 g/mol
LogP5.26
Rot. Bonds14

About 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702611) has the molecular formula C33H42FN3O4S and a molecular weight of 595.78 g/mol. Its IUPAC name is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702611
Molecular FormulaC33H42FN3O4S
Molecular Weight595.78 g/mol
Exact Mass595.29
IUPAC Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C33H42FN3O4S/c1-36(2)33(29-17-19-30(34)20-18-29)28-15-13-26(14-16-28)23-35-32(38)25-41-22-21-37(24-27-9-5-3-6-10-27)42(39,40)31-11-7-4-8-12-31/h3-12,17-20,26,28,33H,13-16,21-25H2,1-2H3,(H,35,38)
InChIKeyDKPJAZMGVJMDJA-UHFFFAOYSA-N
XLogP5.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 55.26
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 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702611) is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is DKPJAZMGVJMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4S/c1-36(2)33(29-17-19-30(34)20-18-29)28-15-13-26(14-16-28)23-35-32(38)25-41-22-21-37(24-27-9-5-3-6-10-27)42(39,40)31-11-7-4-8-12-31/h3-12,17-20,26,28,33H,13-16,21-25H2,1-2H3,(H,35,38).
What are the key properties of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 595.78 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).