2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide

C36H49N3O5S — CID 87115781

IUPAC2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C36H49N3O5S/c1-26-23-33(43-6)27(2)28(3)36(26)45(41,42)39(24-29-13-9-7-10-14-29)21-22-44-25-34(40)37-32-19-17-31(18-20-32)35(38(4)5)30-15-11-8-12-16-30/h7-16,23,31-32,35H,17-22,24-25H2,1-6H3,(H,37,40)
InChIKeySBTKEJPDWZAFMU-UHFFFAOYSA-N
MW635.87 g/mol
LogP5.81
Rot. Bonds14

About 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide

2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide (PubChem CID 87115781) has the molecular formula C36H49N3O5S and a molecular weight of 635.87 g/mol. Its IUPAC name is 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
PubChem CID87115781
Molecular FormulaC36H49N3O5S
Molecular Weight635.87 g/mol
Exact Mass635.34
IUPAC Name2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C36H49N3O5S/c1-26-23-33(43-6)27(2)28(3)36(26)45(41,42)39(24-29-13-9-7-10-14-29)21-22-44-25-34(40)37-32-19-17-31(18-20-32)35(38(4)5)30-15-11-8-12-16-30/h7-16,23,31-32,35H,17-22,24-25H2,1-6H3,(H,37,40)
InChIKeySBTKEJPDWZAFMU-UHFFFAOYSA-N
XLogP5.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide (CID 87115781) is 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)Cc2ccccc2)c(C)c1C.
What is the InChIKey of 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide?
The InChIKey is SBTKEJPDWZAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O5S/c1-26-23-33(43-6)27(2)28(3)36(26)45(41,42)39(24-29-13-9-7-10-14-29)21-22-44-25-34(40)37-32-19-17-31(18-20-32)35(38(4)5)30-15-11-8-12-16-30/h7-16,23,31-32,35H,17-22,24-25H2,1-6H3,(H,37,40).
What are the key properties of 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide?
2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide has a molecular weight of 635.87 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 87115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).