2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C33H42FN3O4S — CID 66702610

IUPAC2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCNS(=O)(=O)c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C33H42FN3O4S/c1-37(2)33(28-16-18-30(34)19-17-28)27-14-12-26(13-15-27)23-35-32(38)24-41-21-20-36-42(39,40)31-11-7-6-10-29(31)22-25-8-4-3-5-9-25/h3-11,16-19,26-27,33,36H,12-15,20-24H2,1-2H3,(H,35,38)
InChIKeyHEZOSTLNPGFIEJ-UHFFFAOYSA-N
MW595.78 g/mol
LogP4.94
Rot. Bonds14

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

2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702610) has the molecular formula C33H42FN3O4S and a molecular weight of 595.78 g/mol. Its IUPAC name is 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702610
Molecular FormulaC33H42FN3O4S
Molecular Weight595.78 g/mol
Exact Mass595.29
IUPAC Name2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCNS(=O)(=O)c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C33H42FN3O4S/c1-37(2)33(28-16-18-30(34)19-17-28)27-14-12-26(13-15-27)23-35-32(38)24-41-21-20-36-42(39,40)31-11-7-6-10-29(31)22-25-8-4-3-5-9-25/h3-11,16-19,26-27,33,36H,12-15,20-24H2,1-2H3,(H,35,38)
InChIKeyHEZOSTLNPGFIEJ-UHFFFAOYSA-N
XLogP4.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 54.94
H-Bond Donors ≤ 52
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-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702610) is 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCCNS(=O)(=O)c2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is HEZOSTLNPGFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4S/c1-37(2)33(28-16-18-30(34)19-17-28)27-14-12-26(13-15-27)23-35-32(38)24-41-21-20-36-42(39,40)31-11-7-6-10-29(31)22-25-8-4-3-5-9-25/h3-11,16-19,26-27,33,36H,12-15,20-24H2,1-2H3,(H,35,38).
What are the key properties of 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 595.78 g/mol, XLogP of 4.94, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-benzylphenyl)sulfonylamino]ethoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).