2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C25H24F3N3O4S — CID 126128608

IUPAC2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C25H24F3N3O4S/c1-17(18-9-4-3-5-10-18)29-24(33)21-13-6-7-14-22(21)30-23(32)16-31(36(2,34)35)20-12-8-11-19(15-20)25(26,27)28/h3-15,17H,16H2,1-2H3,(H,29,33)(H,30,32)/t17-/m0/s1
InChIKeyXLXIRQWSQNIYJZ-KRWDZBQOSA-N
MW519.55 g/mol
LogP4.60
Rot. Bonds8

About 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126128608) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126128608
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C25H24F3N3O4S/c1-17(18-9-4-3-5-10-18)29-24(33)21-13-6-7-14-22(21)30-23(32)16-31(36(2,34)35)20-12-8-11-19(15-20)25(26,27)28/h3-15,17H,16H2,1-2H3,(H,29,33)(H,30,32)/t17-/m0/s1
InChIKeyXLXIRQWSQNIYJZ-KRWDZBQOSA-N
XLogP4.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
CID 1265964
N-(2-methylpropyl)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 1316764
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126843
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1336235
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-naphthalen-1-ylacetamide
CID 30168878
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126149658
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17201173
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126132732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126128608) is 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is XLXIRQWSQNIYJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-17(18-9-4-3-5-10-18)29-24(33)21-13-6-7-14-22(21)30-23(32)16-31(36(2,34)35)20-12-8-11-19(15-20)25(26,27)28/h3-15,17H,16H2,1-2H3,(H,29,33)(H,30,32)/t17-/m0/s1.
What are the key properties of 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 519.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126128608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).