2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide

C19H20F3N3O4S — CID 53286910

IUPAC2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4S/c1-30(28,29)25(14-7-4-6-13(12-14)19(20,21)22)11-5-10-17(26)24-16-9-3-2-8-15(16)18(23)27/h2-4,6-9,12H,5,10-11H2,1H3,(H2,23,27)(H,24,26)
InChIKeyJEPRGTXYXSRTPU-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.99
Rot. Bonds8

About 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide

2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide (PubChem CID 53286910) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide.

Molecular Properties

Compound Name2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
PubChem CID53286910
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O4S/c1-30(28,29)25(14-7-4-6-13(12-14)19(20,21)22)11-5-10-17(26)24-16-9-3-2-8-15(16)18(23)27/h2-4,6-9,12H,5,10-11H2,1H3,(H2,23,27)(H,24,26)
InChIKeyJEPRGTXYXSRTPU-UHFFFAOYSA-N
XLogP2.99
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
CID 1265964
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
2-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 132668719
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-naphthalen-1-ylacetamide
CID 30168878
N-(2-methylpropyl)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 1316764
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1336235
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126128608
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1316081
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide?
The IUPAC name of 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide (CID 53286910) is 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide.
What is the SMILES notation for 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide?
The canonical SMILES for 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide is CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide?
The InChIKey is JEPRGTXYXSRTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-30(28,29)25(14-7-4-6-13(12-14)19(20,21)22)11-5-10-17(26)24-16-9-3-2-8-15(16)18(23)27/h2-4,6-9,12H,5,10-11H2,1H3,(H2,23,27)(H,24,26).
What are the key properties of 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide?
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide has a molecular weight of 443.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide is sourced from PubChem (CID 53286910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).