2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide

C18H18BrF3N2O4S — CID 55803318

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
SMILESCN(CC(=O)NCCOc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O4S/c1-24(29(26,27)16-7-5-14(19)6-8-16)12-17(25)23-9-10-28-15-4-2-3-13(11-15)18(20,21)22/h2-8,11H,9-10,12H2,1H3,(H,23,25)
InChIKeyKLXOQPUTIFAEGI-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.28
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide (PubChem CID 55803318) has the molecular formula C18H18BrF3N2O4S and a molecular weight of 495.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
PubChem CID55803318
Molecular FormulaC18H18BrF3N2O4S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
SMILESCN(CC(=O)NCCOc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O4S/c1-24(29(26,27)16-7-5-14(19)6-8-16)12-17(25)23-9-10-28-15-4-2-3-13(11-15)18(20,21)22/h2-8,11H,9-10,12H2,1H3,(H,23,25)
InChIKeyKLXOQPUTIFAEGI-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.28
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

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 55706851
4-(dimethylsulfamoyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865966
2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
CID 119912627
2-(2-methyl-N-methylsulfonylanilino)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803123
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9365896
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 60707775
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]acetamide
CID 38923929
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide (CID 55803318) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide is CN(CC(=O)NCCOc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
The InChIKey is KLXOQPUTIFAEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O4S/c1-24(29(26,27)16-7-5-14(19)6-8-16)12-17(25)23-9-10-28-15-4-2-3-13(11-15)18(20,21)22/h2-8,11H,9-10,12H2,1H3,(H,23,25).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide has a molecular weight of 495.32 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 55803318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).