N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide

C18H17F3N4O5S — CID 55663136

IUPACN-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
SMILESNC(=O)CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N4O5S/c19-18(20,21)10-24-16(27)11-4-6-14(7-5-11)31(29,30)25-13-3-1-2-12(8-13)17(28)23-9-15(22)26/h1-8,25H,9-10H2,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyXJMPPIFMKSEHRX-UHFFFAOYSA-N
MW458.42 g/mol
LogP0.99
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide

N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide (PubChem CID 55663136) has the molecular formula C18H17F3N4O5S and a molecular weight of 458.42 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
PubChem CID55663136
Molecular FormulaC18H17F3N4O5S
Molecular Weight458.42 g/mol
Exact Mass458.09
IUPAC NameN-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
SMILESNC(=O)CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N4O5S/c19-18(20,21)10-24-16(27)11-4-6-14(7-5-11)31(29,30)25-13-3-1-2-12(8-13)17(28)23-9-15(22)26/h1-8,25H,9-10H2,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyXJMPPIFMKSEHRX-UHFFFAOYSA-N
XLogP0.99
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 9295740
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 46494646
4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52544449
3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55879590
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 52699404
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24602856
4-[(4-bromo-3-methylphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 31579016
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24656490
4-[(2-fluorophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064232
4-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 31578755
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064256

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide (CID 55663136) is N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide is NC(=O)CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide?
The InChIKey is XJMPPIFMKSEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5S/c19-18(20,21)10-24-16(27)11-4-6-14(7-5-11)31(29,30)25-13-3-1-2-12(8-13)17(28)23-9-15(22)26/h1-8,25H,9-10H2,(H2,22,26)(H,23,28)(H,24,27).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide?
N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide has a molecular weight of 458.42 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 55663136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).