[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

C25H23F3N2O5S — CID 5036401

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H23F3N2O5S/c1-17(23(31)30(2)16-18-9-4-3-5-10-18)35-24(32)21-13-6-7-14-22(21)29-36(33,34)20-12-8-11-19(15-20)25(26,27)28/h3-15,17,29H,16H2,1-2H3
InChIKeyAMMTWHYXBFKFAB-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.71
Rot. Bonds8

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (PubChem CID 5036401) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
PubChem CID5036401
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H23F3N2O5S/c1-17(23(31)30(2)16-18-9-4-3-5-10-18)35-24(32)21-13-6-7-14-22(21)29-36(33,34)20-12-8-11-19(15-20)25(26,27)28/h3-15,17,29H,16H2,1-2H3
InChIKeyAMMTWHYXBFKFAB-UHFFFAOYSA-N
XLogP4.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25494632
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768441
N-benzhydryl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2333973
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 55621279
N-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 78843246
N-(pyridin-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2336757
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (CID 5036401) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
The InChIKey is AMMTWHYXBFKFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-17(23(31)30(2)16-18-9-4-3-5-10-18)35-24(32)21-13-6-7-14-22(21)29-36(33,34)20-12-8-11-19(15-20)25(26,27)28/h3-15,17,29H,16H2,1-2H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate has a molecular weight of 520.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 5036401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).