2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C18H18BrF3N2O4S — CID 35150998

IUPAC2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18BrF3N2O4S/c1-28-8-7-24-29(26,27)14-5-6-16(19)15(10-14)17(25)23-11-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,25)
InChIKeyCXMZLXXHXDJZKR-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.32
Rot. Bonds8

About 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 35150998) has the molecular formula C18H18BrF3N2O4S and a molecular weight of 495.32 g/mol. Its IUPAC name is 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID35150998
Molecular FormulaC18H18BrF3N2O4S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18BrF3N2O4S/c1-28-8-7-24-29(26,27)14-5-6-16(19)15(10-14)17(25)23-11-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,25)
InChIKeyCXMZLXXHXDJZKR-UHFFFAOYSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 31541929
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459
2-bromo-N-(3-ethylphenyl)-5-(2-methoxyethylsulfamoyl)benzamide
CID 43006074
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 51163643
2-bromo-N-(2-hydroxy-2-phenylethyl)-5-(2-methoxyethylsulfamoyl)benzamide
CID 55527805
propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
CID 56543594
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 31541259
2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
2-bromo-5-(cyclopropylsulfamoyl)-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 55724612
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]naphthalene-1-carboxamide
CID 108759091

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 35150998) is 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is CXMZLXXHXDJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O4S/c1-28-8-7-24-29(26,27)14-5-6-16(19)15(10-14)17(25)23-11-12-3-2-4-13(9-12)18(20,21)22/h2-6,9-10,24H,7-8,11H2,1H3,(H,23,25).
What are the key properties of 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 495.32 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 35150998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).