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

C34H44FN3O4S — CID 66702618

IUPAC2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C34H44FN3O4S/c1-37(2)34(30-17-19-31(35)20-18-30)29-15-13-27(14-16-29)21-22-36-33(39)26-42-24-23-38(25-28-9-5-3-6-10-28)43(40,41)32-11-7-4-8-12-32/h3-12,17-20,27,29,34H,13-16,21-26H2,1-2H3,(H,36,39)
InChIKeyWDCMMDDLXHYMPP-UHFFFAOYSA-N
MW609.81 g/mol
LogP5.65
Rot. Bonds15

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

2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (PubChem CID 66702618) has the molecular formula C34H44FN3O4S and a molecular weight of 609.81 g/mol. Its IUPAC name is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
PubChem CID66702618
Molecular FormulaC34H44FN3O4S
Molecular Weight609.81 g/mol
Exact Mass609.30
IUPAC Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C34H44FN3O4S/c1-37(2)34(30-17-19-31(35)20-18-30)29-15-13-27(14-16-29)21-22-36-33(39)26-42-24-23-38(25-28-9-5-3-6-10-28)43(40,41)32-11-7-4-8-12-32/h3-12,17-20,27,29,34H,13-16,21-26H2,1-2H3,(H,36,39)
InChIKeyWDCMMDDLXHYMPP-UHFFFAOYSA-N
XLogP5.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 55.65
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-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The IUPAC name of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (CID 66702618) is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The canonical SMILES for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The InChIKey is WDCMMDDLXHYMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O4S/c1-37(2)34(30-17-19-31(35)20-18-30)29-15-13-27(14-16-29)21-22-36-33(39)26-42-24-23-38(25-28-9-5-3-6-10-28)43(40,41)32-11-7-4-8-12-32/h3-12,17-20,27,29,34H,13-16,21-26H2,1-2H3,(H,36,39).
What are the key properties of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide has a molecular weight of 609.81 g/mol, XLogP of 5.65, 15 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-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is sourced from PubChem (CID 66702618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).