2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium

C19H22BrF3N3O4S+ — CID 2413479

IUPAC2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium
SMILESCOc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1S(=O)(=O)NCC[NH+](C)C
InChIInChI=1S/C19H21BrF3N3O4S/c1-26(2)9-8-24-31(28,29)17-10-12(4-7-16(17)30-3)18(27)25-13-5-6-15(20)14(11-13)19(21,22)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,25,27)/p+1
InChIKeyAJAYIKIUJVSXCR-UHFFFAOYSA-O
MW525.37 g/mol
LogP2.15
Rot. Bonds8

About 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium

2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium (PubChem CID 2413479) has the molecular formula C19H22BrF3N3O4S+ and a molecular weight of 525.37 g/mol. Its IUPAC name is 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium
PubChem CID2413479
Molecular FormulaC19H22BrF3N3O4S+
Molecular Weight525.37 g/mol
Exact Mass524.05
IUPAC Name2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium
SMILESCOc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1S(=O)(=O)NCC[NH+](C)C
InChIInChI=1S/C19H21BrF3N3O4S/c1-26(2)9-8-24-31(28,29)17-10-12(4-7-16(17)30-3)18(27)25-13-5-6-15(20)14(11-13)19(21,22)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,25,27)/p+1
InChIKeyAJAYIKIUJVSXCR-UHFFFAOYSA-O
XLogP2.15
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 28557870
4-methoxy-3-(propylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18892400
4-methoxy-3-(methylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 40742205
3-(ethylsulfamoyl)-4-methoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 45373661
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 40742199
4-methoxy-N-(3-methoxyphenyl)-3-(propylsulfamoyl)benzamide
CID 18892405
N-(4-ethoxyphenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892408
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
3-(tert-butylsulfamoyl)-N-(3-fluoro-4-methylphenyl)-4-methoxybenzamide
CID 34227801
N-(3,5-dichlorophenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892393
N-(3-chlorophenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892378
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 45373722

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium (CID 2413479) is 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium is COc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1S(=O)(=O)NCC[NH+](C)C.
What is the InChIKey of 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium?
The InChIKey is AJAYIKIUJVSXCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrF3N3O4S/c1-26(2)9-8-24-31(28,29)17-10-12(4-7-16(17)30-3)18(27)25-13-5-6-15(20)14(11-13)19(21,22)23/h4-7,10-11,24H,8-9H2,1-3H3,(H,25,27)/p+1.
What are the key properties of 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium?
2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium has a molecular weight of 525.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]-2-methoxyphenyl]sulfonylamino]ethyl-dimethylazanium is sourced from PubChem (CID 2413479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).