N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide

C18H20BrFN2O4S — CID 55579772

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C18H20BrFN2O4S/c1-22(12-14-10-15(19)6-7-17(14)20)18(23)13-4-3-5-16(11-13)27(24,25)21-8-9-26-2/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyJFYJSBDBGJVCDZ-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.79
Rot. Bonds8

About N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide

N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide (PubChem CID 55579772) has the molecular formula C18H20BrFN2O4S and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
PubChem CID55579772
Molecular FormulaC18H20BrFN2O4S
Molecular Weight459.34 g/mol
Exact Mass458.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C18H20BrFN2O4S/c1-22(12-14-10-15(19)6-7-17(14)20)18(23)13-4-3-5-16(11-13)27(24,25)21-8-9-26-2/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyJFYJSBDBGJVCDZ-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 46446299
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
3-(benzenesulfonamido)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide
CID 55580381
N-[1-(4-fluorophenyl)ethyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 134045496
N-(3-amino-4-methylpentyl)-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 119657426
N-(2-aminoethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119382099
N-[2-(dimethylamino)-2-oxoethyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565202
N-butyl-3-(3-methoxypropylsulfamoyl)-N-methylbenzamide
CID 109063745
N-[(2-bromophenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 30288210
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
N-[4-(dimethylamino)phenyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 109063603
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide (CID 55579772) is N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide is COCCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(Br)ccc2F)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide?
The InChIKey is JFYJSBDBGJVCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O4S/c1-22(12-14-10-15(19)6-7-17(14)20)18(23)13-4-3-5-16(11-13)27(24,25)21-8-9-26-2/h3-7,10-11,21H,8-9,12H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide?
N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide has a molecular weight of 459.34 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 55579772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).