5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide

C18H26ClFN2O4S — CID 130457762

IUPAC5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide
SMILESC=CCC(CC)C(C)COc1cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C18H26ClFN2O4S/c1-6-8-13(7-2)12(3)11-26-17-10-16(20)14(9-15(17)19)18(23)21-27(24,25)22(4)5/h6,9-10,12-13H,1,7-8,11H2,2-5H3,(H,21,23)
InChIKeyCQHDTKWPULMWQO-UHFFFAOYSA-N
MW420.93 g/mol
LogP3.63
Rot. Bonds10

About 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide

5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide (PubChem CID 130457762) has the molecular formula C18H26ClFN2O4S and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide
PubChem CID130457762
Molecular FormulaC18H26ClFN2O4S
Molecular Weight420.93 g/mol
Exact Mass420.13
IUPAC Name5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide
SMILESC=CCC(CC)C(C)COc1cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C18H26ClFN2O4S/c1-6-8-13(7-2)12(3)11-26-17-10-16(20)14(9-15(17)19)18(23)21-27(24,25)22(4)5/h6,9-10,12-13H,1,7-8,11H2,2-5H3,(H,21,23)
InChIKeyCQHDTKWPULMWQO-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide (CID 130457762) is 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide is C=CCC(CC)C(C)COc1cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc1Cl.
What is the InChIKey of 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide?
The InChIKey is CQHDTKWPULMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O4S/c1-6-8-13(7-2)12(3)11-26-17-10-16(20)14(9-15(17)19)18(23)21-27(24,25)22(4)5/h6,9-10,12-13H,1,7-8,11H2,2-5H3,(H,21,23).
What are the key properties of 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide?
5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide has a molecular weight of 420.93 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(dimethylsulfamoyl)-4-(3-ethyl-2-methylhex-5-enoxy)-2-fluorobenzamide is sourced from PubChem (CID 130457762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).