2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide

C28H38Cl2FN3O4S — CID 66703293

IUPAC2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C28H38Cl2FN3O4S/c1-33(2)27(22-11-13-23(31)14-12-22)21-9-7-20(8-10-21)15-16-32-26(35)19-38-18-17-34(3)39(36,37)28-24(29)5-4-6-25(28)30/h4-6,11-14,20-21,27H,7-10,15-19H2,1-3H3,(H,32,35)
InChIKeyMXVJQFDRZNYELT-UHFFFAOYSA-N
MW602.60 g/mol
LogP5.39
Rot. Bonds13

About 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide

2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (PubChem CID 66703293) has the molecular formula C28H38Cl2FN3O4S and a molecular weight of 602.60 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
PubChem CID66703293
Molecular FormulaC28H38Cl2FN3O4S
Molecular Weight602.60 g/mol
Exact Mass601.19
IUPAC Name2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C28H38Cl2FN3O4S/c1-33(2)27(22-11-13-23(31)14-12-22)21-9-7-20(8-10-21)15-16-32-26(35)19-38-18-17-34(3)39(36,37)28-24(29)5-4-6-25(28)30/h4-6,11-14,20-21,27H,7-10,15-19H2,1-3H3,(H,32,35)
InChIKeyMXVJQFDRZNYELT-UHFFFAOYSA-N
XLogP5.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.39
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-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (CID 66703293) is 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)COCCN(C)S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The InChIKey is MXVJQFDRZNYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2FN3O4S/c1-33(2)27(22-11-13-23(31)14-12-22)21-9-7-20(8-10-21)15-16-32-26(35)19-38-18-17-34(3)39(36,37)28-24(29)5-4-6-25(28)30/h4-6,11-14,20-21,27H,7-10,15-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide has a molecular weight of 602.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is sourced from PubChem (CID 66703293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).